Molecule SMILES: OC1CC1C=O
Rotational constants A, B, C (GHz): 7.11842, 2.52096, 2.1016
Dipole moment mu (Debye): 4.3878
Isotropic polarizability alpha (Bohr^3): 47.84
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 586.8932
Zero-point vibrational energy (Hartree): 0.095101
Internal energy at 0 K (Hartree): -306.355655
Internal energy at 298.15 K (Hartree): -306.349478
Enthalpy at 298.15 K (Hartree): -306.348534
Free energy at 298.15 K (Hartree): -306.385395
Heat capacity at 298.15 K (cal/mol K): 21.753
Atomization energy at 0 K (kcal/mol): -1153.217842439
Atomization energy at 298.15 K (kcal/mol): -1160.00686231
Atomization enthalpy at 298.15 K (kcal/mol): -1166.52668082
Atomization free energy at 298.15 K (kcal/mol): -1076.492317009