Molecule SMILES: OC1CC=CCC1C=O
Rotational constants A, B, C (GHz): 2.78066, 1.24807, 1.05093
Dipole moment mu (Debye): 3.5087
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1188.8719
Zero-point vibrational energy (Hartree): 0.159516
Internal energy at 0 K (Hartree): -423.04815
Internal energy at 298.15 K (Hartree): -423.03951
Enthalpy at 298.15 K (Hartree): -423.038566
Free energy at 298.15 K (Hartree): -423.08191
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1875.5352947221
Atomization energy at 298.15 K (kcal/mol): -1887.0005116611
Atomization enthalpy at 298.15 K (kcal/mol): -1897.669419679
Atomization free energy at 298.15 K (kcal/mol): -1747.2090767131