Molecule SMILES: CC1=CC2(O)CC2C1=O
Rotational constants A, B, C (GHz): 2.90302, 1.41701, 1.09917
Dipole moment mu (Debye): 3.8515
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1117.9868
Zero-point vibrational energy (Hartree): 0.1348
Internal energy at 0 K (Hartree): -421.845775
Internal energy at 298.15 K (Hartree): -421.837309
Enthalpy at 298.15 K (Hartree): -421.836365
Free energy at 298.15 K (Hartree): -421.878695
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1748.8857807611
Atomization energy at 298.15 K (kcal/mol): -1758.683078778
Atomization enthalpy at 298.15 K (kcal/mol): -1768.165994786
Atomization free energy at 298.15 K (kcal/mol): -1633.403416964