Molecule SMILES: CC1=CC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.72715, 1.55407, 1.11202
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1124.7834
Zero-point vibrational energy (Hartree): 0.160267
Internal energy at 0 K (Hartree): -385.925628
Internal energy at 298.15 K (Hartree): -385.917497
Enthalpy at 298.15 K (Hartree): -385.916553
Free energy at 298.15 K (Hartree): -385.958279
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1935.3274897871
Atomization energy at 298.15 K (kcal/mol): -1947.1127363161
Atomization enthalpy at 298.15 K (kcal/mol): -1957.781644334
Atomization free energy at 298.15 K (kcal/mol): -1806.5613879691