Molecule SMILES: OC1CC2CC1CC2=O
Rotational constants A, B, C (GHz): 2.56364, 1.55722, 1.44863
Dipole moment mu (Debye): 3.563
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1004.4836
Zero-point vibrational energy (Hartree): 0.161563
Internal energy at 0 K (Hartree): -423.064978
Internal energy at 298.15 K (Hartree): -423.057487
Enthalpy at 298.15 K (Hartree): -423.056543
Free energy at 298.15 K (Hartree): -423.096825
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1886.0950161741
Atomization energy at 298.15 K (kcal/mol): -1898.2812409541
Atomization enthalpy at 298.15 K (kcal/mol): -1908.950148972
Atomization free energy at 298.15 K (kcal/mol): -1756.5683734481