Molecule SMILES: CC1=CC2CC1C2C=O
Rotational constants A, B, C (GHz): 3.63919, 1.17094, 1.07837
Dipole moment mu (Debye): 2.4997
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1186.8689
Zero-point vibrational energy (Hartree): 0.159031
Internal energy at 0 K (Hartree): -385.870145
Internal energy at 298.15 K (Hartree): -385.86202
Enthalpy at 298.15 K (Hartree): -385.861075
Free energy at 298.15 K (Hartree): -385.902905
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1900.51140794
Atomization energy at 298.15 K (kcal/mol): -1912.3004195231
Atomization enthalpy at 298.15 K (kcal/mol): -1922.968700032
Atomization free energy at 298.15 K (kcal/mol): -1771.813704603