Molecule SMILES: CC12CC(=O)C3C1CC23
Rotational constants A, B, C (GHz): 3.07684, 1.6253, 1.23238
Dipole moment mu (Debye): 3.2471
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1037.4928
Zero-point vibrational energy (Hartree): 0.160437
Internal energy at 0 K (Hartree): -385.879459
Internal energy at 298.15 K (Hartree): -385.872145
Enthalpy at 298.15 K (Hartree): -385.871201
Free energy at 298.15 K (Hartree): -385.910881
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1906.356026766
Atomization energy at 298.15 K (kcal/mol): -1918.653948148
Atomization enthalpy at 298.15 K (kcal/mol): -1929.322856166
Atomization free energy at 298.15 K (kcal/mol): -1776.8187163871