Molecule SMILES: CC12CC1C(=O)COC2
Rotational constants A, B, C (GHz): 2.5596, 1.54854, 1.15649
Dipole moment mu (Debye): 3.4254
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1106.7672
Zero-point vibrational energy (Hartree): 0.159625
Internal energy at 0 K (Hartree): -423.036037
Internal energy at 298.15 K (Hartree): -423.027816
Enthalpy at 298.15 K (Hartree): -423.026871
Free energy at 298.15 K (Hartree): -423.068806
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1867.9342782051
Atomization energy at 298.15 K (kcal/mol): -1879.662421415
Atomization enthalpy at 298.15 K (kcal/mol): -1890.3307019241
Atomization free energy at 298.15 K (kcal/mol): -1738.9861987771