Molecule SMILES: CC12CC1C(O)C1CC21
Rotational constants A, B, C (GHz): 2.66531, 1.60917, 1.26629
Dipole moment mu (Debye): 1.494
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1081.0124
Zero-point vibrational energy (Hartree): 0.183348
Internal energy at 0 K (Hartree): -387.069463
Internal energy at 298.15 K (Hartree): -387.061182
Enthalpy at 298.15 K (Hartree): -387.060238
Free energy at 298.15 K (Hartree): -387.101662
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -2025.242626888
Atomization energy at 298.15 K (kcal/mol): -2038.710852555
Atomization enthalpy at 298.15 K (kcal/mol): -2050.565752583
Atomization free energy at 298.15 K (kcal/mol): -1882.82192923