Molecule SMILES: OC1(CC=O)CC=CC1
Rotational constants A, B, C (GHz): 3.38306, 1.05223, 0.98114
Dipole moment mu (Debye): 3.376
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1260.5633
Zero-point vibrational energy (Hartree): 0.157678
Internal energy at 0 K (Hartree): -423.046267
Internal energy at 298.15 K (Hartree): -423.037304
Enthalpy at 298.15 K (Hartree): -423.03636
Free energy at 298.15 K (Hartree): -423.080795
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1874.3536952751
Atomization energy at 298.15 K (kcal/mol): -1885.6162268071
Atomization enthalpy at 298.15 K (kcal/mol): -1896.285134825
Atomization free energy at 298.15 K (kcal/mol): -1746.509404178