Molecule SMILES: CC1C2CC(C)(O2)C1=O
Rotational constants A, B, C (GHz): 2.48855, 1.74739, 1.30964
Dipole moment mu (Debye): 2.591
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1042.7657
Zero-point vibrational energy (Hartree): 0.158398
Internal energy at 0 K (Hartree): -423.034435
Internal energy at 298.15 K (Hartree): -423.025948
Enthalpy at 298.15 K (Hartree): -423.025004
Free energy at 298.15 K (Hartree): -423.067185
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1866.929008787
Atomization energy at 298.15 K (kcal/mol): -1878.4902346031
Atomization enthalpy at 298.15 K (kcal/mol): -1889.1591426211
Atomization free energy at 298.15 K (kcal/mol): -1737.9690066881