Molecule SMILES: CC1(CC=O)CC1C=O
Rotational constants A, B, C (GHz): 4.20265, 0.75675, 0.73955
Dipole moment mu (Debye): 2.2059
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1547.4612
Zero-point vibrational energy (Hartree): 0.155668
Internal energy at 0 K (Hartree): -423.035973
Internal energy at 298.15 K (Hartree): -423.02612
Enthalpy at 298.15 K (Hartree): -423.025176
Free energy at 298.15 K (Hartree): -423.071648
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1867.8941176291
Atomization energy at 298.15 K (kcal/mol): -1878.598166151
Atomization enthalpy at 298.15 K (kcal/mol): -1889.267074169
Atomization free energy at 298.15 K (kcal/mol): -1740.769579355