Molecule SMILES: CC1C2CC1(O2)C(C)=O
Rotational constants A, B, C (GHz): 2.43869, 1.47308, 1.16385
Dipole moment mu (Debye): 4.4988
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1136.6866
Zero-point vibrational energy (Hartree): 0.156464
Internal energy at 0 K (Hartree): -422.975027
Internal energy at 298.15 K (Hartree): -422.965893
Enthalpy at 298.15 K (Hartree): -422.964949
Free energy at 298.15 K (Hartree): -423.009605
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1829.6499541151
Atomization energy at 298.15 K (kcal/mol): -1840.8051816081
Atomization enthalpy at 298.15 K (kcal/mol): -1851.474089626
Atomization free energy at 298.15 K (kcal/mol): -1701.8370384681