Molecule SMILES: OC1CC1C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.31329, 1.42558, 1.19841
Dipole moment mu (Debye): 3.3796
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1100.5962
Zero-point vibrational energy (Hartree): 0.133546
Internal energy at 0 K (Hartree): -458.923891
Internal energy at 298.15 K (Hartree): -458.915231
Enthalpy at 298.15 K (Hartree): -458.914287
Free energy at 298.15 K (Hartree): -458.957622
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1661.2284210421
Atomization energy at 298.15 K (kcal/mol): -1670.9033548041
Atomization enthalpy at 298.15 K (kcal/mol): -1680.3862708121
Atomization free energy at 298.15 K (kcal/mol): -1545.9989433721