Molecule SMILES: OC12CC3(O)C(CC13)C2
Rotational constants A, B, C (GHz): 2.84763, 1.67903, 1.43595
Dipole moment mu (Debye): 1.2176
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 970.667
Zero-point vibrational energy (Hartree): 0.160251
Internal energy at 0 K (Hartree): -422.991252
Internal energy at 298.15 K (Hartree): -422.983805
Enthalpy at 298.15 K (Hartree): -422.98286
Free energy at 298.15 K (Hartree): -423.022378
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1839.83128764
Atomization energy at 298.15 K (kcal/mol): -1852.0451228161
Atomization enthalpy at 298.15 K (kcal/mol): -1862.713403325
Atomization free energy at 298.15 K (kcal/mol): -1709.8522109251