Molecule SMILES: OC12CC1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.8708, 1.48992, 1.18169
Dipole moment mu (Debye): 2.9533
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1068.394
Zero-point vibrational energy (Hartree): 0.134603
Internal energy at 0 K (Hartree): -421.794785
Internal energy at 298.15 K (Hartree): -421.786514
Enthalpy at 298.15 K (Hartree): -421.78557
Free energy at 298.15 K (Hartree): -421.827448
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1716.8890968511
Atomization energy at 298.15 K (kcal/mol): -1726.808759123
Atomization enthalpy at 298.15 K (kcal/mol): -1736.291675131
Atomization free energy at 298.15 K (kcal/mol): -1601.2454632411