Molecule SMILES: O=CC1=CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.96033, 1.41746, 1.03627
Dipole moment mu (Debye): 4.3893
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1105.0217
Zero-point vibrational energy (Hartree): 0.112878
Internal energy at 0 K (Hartree): -420.655693
Internal energy at 298.15 K (Hartree): -420.648255
Enthalpy at 298.15 K (Hartree): -420.647311
Free energy at 298.15 K (Hartree): -420.687867
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1629.9502349371
Atomization energy at 298.15 K (kcal/mol): -1638.6155067181
Atomization enthalpy at 298.15 K (kcal/mol): -1646.912430716
Atomization free energy at 298.15 K (kcal/mol): -1527.3707111981