Molecule SMILES: COC1C2OC2CC1O
Rotational constants A, B, C (GHz): 2.86368, 1.46035, 1.22097
Dipole moment mu (Debye): 2.7781
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1082.9209
Zero-point vibrational energy (Hartree): 0.159387
Internal energy at 0 K (Hartree): -460.139687
Internal energy at 298.15 K (Hartree): -460.131377
Enthalpy at 298.15 K (Hartree): -460.130433
Free energy at 298.15 K (Hartree): -460.172414
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1796.2997332921
Atomization energy at 298.15 K (kcal/mol): -1807.971400692
Atomization enthalpy at 298.15 K (kcal/mol): -1818.64030871
Atomization free energy at 298.15 K (kcal/mol): -1667.069274814