Molecule SMILES: CC1=CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.4431, 2.12467, 1.46883
Dipole moment mu (Debye): 3.2387
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 864.0288
Zero-point vibrational energy (Hartree): 0.131135
Internal energy at 0 K (Hartree): -346.633145
Internal energy at 298.15 K (Hartree): -346.626019
Enthalpy at 298.15 K (Hartree): -346.625075
Free energy at 298.15 K (Hartree): -346.664461
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1655.9824458021
Atomization energy at 298.15 K (kcal/mol): -1665.7320531351
Atomization enthalpy at 298.15 K (kcal/mol): -1674.622600647
Atomization free energy at 298.15 K (kcal/mol): -1548.8766996461