Accuracy

oxacyclododecan-2-one   1191 Oxacyclododecan-2-one

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    #  Species Formula
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2
  1183 Ethyl octanoateC10H20O2
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-one C11H20O2
  1192 Ethyl nonanoateC11H22O2
  1193 1,1-DibutoxypropaneC11H24O2
  1194 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1195 Pentamethylbenzoic acidC12H16O2
  1196 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1197 Ethyl decanoateC12H24O2
  1198 XanthoneC13H8O2
  1199 Phenyl benzoateC13H10O2
  1200 9,10-AnthroquinoneC14H8O2
  1201 9,10-PhenanthroquinoneC14H8O2


ΔHf: -123.6 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Oxacyclododecan-2-one
 H=-123.6 HR=NIST
  C     0.05946250 +1  -0.17327313 +1  -0.02639347 +1
  C     1.20239463 +1  -0.67551058 +1   0.80586578 +1
  C     2.51949778 +1  -0.04743359 +1   0.33402905 +1
  C     2.61144546 +1   1.45604246 +1   0.63866876 +1
  C     2.19778478 +1   2.30218735 +1  -0.57184953 +1
  C     2.38103739 +1   3.80417281 +1  -0.32323583 +1
  C     1.35201731 +1   4.40604225 +1   0.64519440 +1
  C    -0.09195823 +1   4.31856276 +1   0.12087061 +1
  C    -0.86112668 +1   3.13126011 +1   0.72443008 +1
  C    -1.61210248 +1   2.32531711 +1  -0.34226217 +1
  C    -2.02989818 +1   0.95962757 +1   0.20265959 +1
  O    -0.91315396 +1   0.29862222 +1   0.79502213 +1
  O    -0.04921256 +1  -0.18649774 +1  -1.22465064 +1
  H     1.03373231 +1  -0.46733682 +1   1.88364392 +1
  H     1.24976988 +1  -1.78226930 +1   0.71365117 +1
  H     3.36256680 +1  -0.57478583 +1   0.82186067 +1
  H     2.64662928 +1  -0.22659282 +1  -0.75392641 +1
  H     1.98258104 +1   1.71309580 +1   1.51132236 +1
  H     3.64606463 +1   1.71496537 +1   0.93393355 +1
  H     2.79337015 +1   2.00357021 +1  -1.45646295 +1
  H     1.14442349 +1   2.08865097 +1  -0.84170498 +1
  H     3.40055767 +1   3.99221314 +1   0.06536273 +1
  H     2.32927840 +1   4.34000825 +1  -1.29150212 +1
  H     1.43539750 +1   3.91752453 +1   1.63301472 +1
  H     1.61391258 +1   5.46747974 +1   0.82376064 +1
  H    -0.62677730 +1   5.25848866 +1   0.35066965 +1
  H    -0.08231744 +1   4.25624116 +1  -0.98327976 +1
  H    -0.16009569 +1   2.45883470 +1   1.26118301 +1
  H    -1.56619780 +1   3.48807178 +1   1.49657647 +1
  H    -2.49962676 +1   2.88062710 +1  -0.69586158 +1
  H    -0.97051999 +1   2.17954691 +1  -1.23713372 +1
  H    -2.72076154 +1   1.03594940 +1   1.06281016 +1
  H    -2.46481001 +1   0.31453301 +1  -0.58120241 +1