Molecule SMILES: CC12CC(=O)C3C1OC23
Rotational constants A, B, C (GHz): 3.19792, 1.6174, 1.22988
Dipole moment mu (Debye): 2.1485
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1002.8845
Zero-point vibrational energy (Hartree): 0.135666
Internal energy at 0 K (Hartree): -421.789774
Internal energy at 298.15 K (Hartree): -421.782588
Enthalpy at 298.15 K (Hartree): -421.781644
Free energy at 298.15 K (Hartree): -421.821136
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1713.7446492521
Atomization energy at 298.15 K (kcal/mol): -1724.345158789
Atomization enthalpy at 298.15 K (kcal/mol): -1733.828074797
Atomization free energy at 298.15 K (kcal/mol): -1597.2846264331