Molecule SMILES: CC1C2CC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.77091, 1.48689, 1.2276
Dipole moment mu (Debye): 4.8913
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1058.9193
Zero-point vibrational energy (Hartree): 0.136404
Internal energy at 0 K (Hartree): -421.839771
Internal energy at 298.15 K (Hartree): -421.832074
Enthalpy at 298.15 K (Hartree): -421.831129
Free energy at 298.15 K (Hartree): -421.871864
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1745.1182167251
Atomization energy at 298.15 K (kcal/mol): -1755.3980691631
Atomization enthalpy at 298.15 K (kcal/mol): -1764.880357662
Atomization free energy at 298.15 K (kcal/mol): -1629.1169029851