Accuracy

acetone    613 Acetone

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    #  Species Formula
   603 AcetaldehydeC2H4O
   604 Acetaldehyde (Geo)C2H4O
   605 Ethylene oxideC2H4O
   606 Ethoxy, anionC2H5O
   607 Dimethyl ether (Geo)C2H6O
   608 Dimethyl etherC2H6O
   609 EthanolC2H6O
   610 PropynalC3H2O
   611 AcroleinC3H4O
   612 Acrolein (Geo)C3H4O
   613 Acetone C3H6O
   614 Acetone (Geo)C3H6O
   615 PropanalC3H6O
   616 Trimethylene oxideC3H6O
   617 IsopropanolC3H8O
   618 Methyl ethyl etherC3H8O
   619 PropanolC3H8O
   620 Acetyl acetyleneC4H4O
   621 FuranC4H4O
   622 Furan (Geo)C4H4O
   623 CrotonaldehydeC4H6O


ΔHf: -52.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.9 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.7 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  

Acetone
 DR=NLM1967 D=2.88 I=9.72 IR=LLNBS82 HR=C&P1970 H=-51.99 S=70.58 CP=17.81
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20475292 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50140780 +1  121.7195136 +1    0.0000000 +0     2     1     0
  C     1.50140224 +1  121.7068005 +1 -179.9644938 +1     2     1     3
  H     1.10112113 +1  111.0943535 +1    0.2650880 +1     3     2     1
  H     1.09697979 +1  111.6660369 +1  120.0539364 +1     3     2     1
  H     1.09703000 +1  111.6217603 +1 -119.4732573 +1     3     2     1
  H     1.10109312 +1  111.1036112 +1   -0.3358389 +1     4     2     1
  H     1.09703723 +1  111.6162867 +1  119.3982217 +1     4     2     1
  H     1.09697118 +1  111.6690752 +1 -120.1318543 +1     4     2     1