Molecule SMILES: CC12CC(O1)(C=O)C2=O
Rotational constants A, B, C (GHz): 2.92793, 1.33393, 1.12178
Dipole moment mu (Debye): 4.3938
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1101.3014
Zero-point vibrational energy (Hartree): 0.108832
Internal energy at 0 K (Hartree): -457.716138
Internal energy at 298.15 K (Hartree): -457.70759
Enthalpy at 298.15 K (Hartree): -457.706646
Free energy at 298.15 K (Hartree): -457.749561
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1531.2041636791
Atomization energy at 298.15 K (kcal/mol): -1539.172272961
Atomization enthalpy at 298.15 K (kcal/mol): -1547.469196959
Atomization free energy at 298.15 K (kcal/mol): -1429.1523750091