Molecule SMILES: CC12CC(=O)C1C=CC2
Rotational constants A, B, C (GHz): 2.40857, 1.70646, 1.24906
Dipole moment mu (Debye): 2.9561
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1059.9145
Zero-point vibrational energy (Hartree): 0.159217
Internal energy at 0 K (Hartree): -385.918183
Internal energy at 298.15 K (Hartree): -385.910214
Enthalpy at 298.15 K (Hartree): -385.90927
Free energy at 298.15 K (Hartree): -385.950595
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1930.655685282
Atomization energy at 298.15 K (kcal/mol): -1942.5425882691
Atomization enthalpy at 298.15 K (kcal/mol): -1953.211496287
Atomization free energy at 298.15 K (kcal/mol): -1801.7396088131