Molecule SMILES: CC12CC(=O)C3OC1C23
Rotational constants A, B, C (GHz): 3.0083, 1.68052, 1.29073
Dipole moment mu (Debye): 3.6846
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 989.2916
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -421.80864
Internal energy at 298.15 K (Hartree): -421.801355
Enthalpy at 298.15 K (Hartree): -421.800411
Free energy at 298.15 K (Hartree): -421.840174
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1725.5832340461
Atomization energy at 298.15 K (kcal/mol): -1736.121620192
Atomization enthalpy at 298.15 K (kcal/mol): -1745.6045362001
Atomization free energy at 298.15 K (kcal/mol): -1609.231142775