Molecule SMILES: OC1CCC=C1C=O
Rotational constants A, B, C (GHz): 3.51712, 1.82351, 1.25884
Dipole moment mu (Debye): 3.5892
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 936.3154
Zero-point vibrational energy (Hartree): 0.130974
Internal energy at 0 K (Hartree): -383.768172
Internal energy at 298.15 K (Hartree): -383.760774
Enthalpy at 298.15 K (Hartree): -383.75983
Free energy at 298.15 K (Hartree): -383.799967
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1604.0372507821
Atomization energy at 298.15 K (kcal/mol): -1613.6155481581
Atomization enthalpy at 298.15 K (kcal/mol): -1622.50609567
Atomization free energy at 298.15 K (kcal/mol): -1496.976057765