Molecule SMILES: CC12CC1CC(O)C2=O
Rotational constants A, B, C (GHz): 2.38265, 1.70564, 1.24547
Dipole moment mu (Debye): 1.8957
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1064.5003
Zero-point vibrational energy (Hartree): 0.159347
Internal energy at 0 K (Hartree): -423.048923
Internal energy at 298.15 K (Hartree): -423.040314
Enthalpy at 298.15 K (Hartree): -423.03937
Free energy at 298.15 K (Hartree): -423.081909
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1876.0203591791
Atomization energy at 298.15 K (kcal/mol): -1887.5050288971
Atomization enthalpy at 298.15 K (kcal/mol): -1898.1739369151
Atomization free energy at 298.15 K (kcal/mol): -1747.2084492041