Molecule SMILES: OC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 3.34782, 1.79851, 1.50344
Dipole moment mu (Debye): 1.9566
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 874.6311
Zero-point vibrational energy (Hartree): 0.128949
Internal energy at 0 K (Hartree): -420.817806
Internal energy at 298.15 K (Hartree): -420.809974
Enthalpy at 298.15 K (Hartree): -420.809029
Free energy at 298.15 K (Hartree): -420.850726
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1498.5071797251
Atomization energy at 298.15 K (kcal/mol): -1507.812510686
Atomization enthalpy at 298.15 K (kcal/mol): -1516.702430689
Atomization free energy at 298.15 K (kcal/mol): -1391.895910661