Molecule SMILES: CC(=O)C1COCC=C1
Rotational constants A, B, C (GHz): 3.39357, 1.10413, 0.96113
Dipole moment mu (Debye): 2.4636
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1276.0435
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -423.047671
Internal energy at 298.15 K (Hartree): -423.038822
Enthalpy at 298.15 K (Hartree): -423.037878
Free energy at 298.15 K (Hartree): -423.082029
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1875.234717911
Atomization energy at 298.15 K (kcal/mol): -1886.568785469
Atomization enthalpy at 298.15 K (kcal/mol): -1897.237693487
Atomization free energy at 298.15 K (kcal/mol): -1747.283750284