Molecule SMILES: OC1CC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.71581, 1.49907, 1.11551
Dipole moment mu (Debye): 3.1092
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1111.5605
Zero-point vibrational energy (Hartree): 0.160622
Internal energy at 0 K (Hartree): -423.046779
Internal energy at 298.15 K (Hartree): -423.038818
Enthalpy at 298.15 K (Hartree): -423.037874
Free energy at 298.15 K (Hartree): -423.079517
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1874.6749798831
Atomization energy at 298.15 K (kcal/mol): -1886.566275433
Atomization enthalpy at 298.15 K (kcal/mol): -1897.235183451
Atomization free energy at 298.15 K (kcal/mol): -1745.7074476761