Molecule SMILES: CC12OC1C1CC21O
Rotational constants A, B, C (GHz): 3.06335, 2.43814, 1.67029
Dipole moment mu (Debye): 1.1105
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 801.9208
Zero-point vibrational energy (Hartree): 0.128448
Internal energy at 0 K (Hartree): -383.660301
Internal energy at 298.15 K (Hartree): -383.652932
Enthalpy at 298.15 K (Hartree): -383.651988
Free energy at 298.15 K (Hartree): -383.691287
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1536.3472274431
Atomization energy at 298.15 K (kcal/mol): -1545.94372258
Atomization enthalpy at 298.15 K (kcal/mol): -1554.834270092
Atomization free energy at 298.15 K (kcal/mol): -1428.778379645