Molecule SMILES: CC12CC(C=C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.92037, 1.59431, 1.35531
Dipole moment mu (Debye): 2.894
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1015.5163
Zero-point vibrational energy (Hartree): 0.160516
Internal energy at 0 K (Hartree): -385.925921
Internal energy at 298.15 K (Hartree): -385.918452
Enthalpy at 298.15 K (Hartree): -385.917508
Free energy at 298.15 K (Hartree): -385.957359
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1935.5113499241
Atomization energy at 298.15 K (kcal/mol): -1947.7120074111
Atomization enthalpy at 298.15 K (kcal/mol): -1958.380915429
Atomization free energy at 298.15 K (kcal/mol): -1805.9840796891