Molecule SMILES: CC1=CCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.55315, 1.65139, 1.14651
Dipole moment mu (Debye): 3.4438
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1107.2294
Zero-point vibrational energy (Hartree): 0.16043
Internal energy at 0 K (Hartree): -385.927598
Internal energy at 298.15 K (Hartree): -385.919483
Enthalpy at 298.15 K (Hartree): -385.918539
Free energy at 298.15 K (Hartree): -385.96015
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1936.5636825171
Atomization energy at 298.15 K (kcal/mol): -1948.3589691901
Atomization enthalpy at 298.15 K (kcal/mol): -1959.027877208
Atomization free energy at 298.15 K (kcal/mol): -1807.7354573081