Molecule SMILES: CC1(O)CC11CCO1
Rotational constants A, B, C (GHz): 3.56242, 1.6801, 1.48266
Dipole moment mu (Debye): 2.3686
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 932.1664
Zero-point vibrational energy (Hartree): 0.15166
Internal energy at 0 K (Hartree): -384.89884
Internal energy at 298.15 K (Hartree): -384.890473
Enthalpy at 298.15 K (Hartree): -384.889529
Free energy at 298.15 K (Hartree): -384.931393
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1685.6899768801
Atomization energy at 298.15 K (kcal/mol): -1696.437323523
Atomization enthalpy at 298.15 K (kcal/mol): -1706.513863045
Atomization free energy at 298.15 K (kcal/mol): -1565.733473913