Molecule SMILES: CC12CC1CC(=O)C2=O
Rotational constants A, B, C (GHz): 2.56618, 1.68696, 1.17044
Dipole moment mu (Debye): 4.8295
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1055.7208
Zero-point vibrational energy (Hartree): 0.135225
Internal energy at 0 K (Hartree): -421.860549
Internal energy at 298.15 K (Hartree): -421.852354
Enthalpy at 298.15 K (Hartree): -421.85141
Free energy at 298.15 K (Hartree): -421.893298
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1758.1565987271
Atomization energy at 298.15 K (kcal/mol): -1768.1239516831
Atomization enthalpy at 298.15 K (kcal/mol): -1777.606867691
Atomization free energy at 298.15 K (kcal/mol): -1642.5669308911