Molecule SMILES: CC12CC(=O)C1(C)O2
Rotational constants A, B, C (GHz): 3.09659, 2.03064, 1.49145
Dipole moment mu (Debye): 3.1338
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 881.5831
Zero-point vibrational energy (Hartree): 0.127626
Internal energy at 0 K (Hartree): -383.734138
Internal energy at 298.15 K (Hartree): -383.726026
Enthalpy at 298.15 K (Hartree): -383.725082
Free energy at 298.15 K (Hartree): -383.766391
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1582.680609476
Atomization energy at 298.15 K (kcal/mol): -1591.810865426
Atomization enthalpy at 298.15 K (kcal/mol): -1600.701412938
Atomization free energy at 298.15 K (kcal/mol): -1475.906815581