Molecule SMILES: CC1C(=O)C(C)C11CO1
Rotational constants A, B, C (GHz): 2.05853, 1.67376, 1.08059
Dipole moment mu (Debye): 1.6886
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1162.1803
Zero-point vibrational energy (Hartree): 0.156439
Internal energy at 0 K (Hartree): -423.017793
Internal energy at 298.15 K (Hartree): -423.008438
Enthalpy at 298.15 K (Hartree): -423.007494
Free energy at 298.15 K (Hartree): -423.052023
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1856.4860040091
Atomization energy at 298.15 K (kcal/mol): -1867.502552013
Atomization enthalpy at 298.15 K (kcal/mol): -1878.171460031
Atomization free energy at 298.15 K (kcal/mol): -1728.4547152301