Molecule SMILES: CC12CC=CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.78585, 1.5705, 1.15718
Dipole moment mu (Debye): 4.0694
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1070.9114
Zero-point vibrational energy (Hartree): 0.135784
Internal energy at 0 K (Hartree): -421.849877
Internal energy at 298.15 K (Hartree): -421.842033
Enthalpy at 298.15 K (Hartree): -421.841089
Free energy at 298.15 K (Hartree): -421.882065
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1751.4598226791
Atomization energy at 298.15 K (kcal/mol): -1761.6474312941
Atomization enthalpy at 298.15 K (kcal/mol): -1771.1303473021
Atomization free energy at 298.15 K (kcal/mol): -1635.5181222941