Molecule SMILES: CC1OC1CC1CO1
Rotational constants A, B, C (GHz): 5.95837, 0.98909, 0.92848
Dipole moment mu (Debye): 2.4804
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1273.2692
Zero-point vibrational energy (Hartree): 0.152155
Internal energy at 0 K (Hartree): -384.898251
Internal energy at 298.15 K (Hartree): -384.889812
Enthalpy at 298.15 K (Hartree): -384.888868
Free energy at 298.15 K (Hartree): -384.932091
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1685.3203740791
Atomization energy at 298.15 K (kcal/mol): -1696.022540074
Atomization enthalpy at 298.15 K (kcal/mol): -1706.099079596
Atomization free energy at 298.15 K (kcal/mol): -1566.171475195