Molecule SMILES: OCC12CC1OCC2O
Rotational constants A, B, C (GHz): 2.58086, 1.50078, 1.13582
Dipole moment mu (Debye): 2.2908
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1103.2344
Zero-point vibrational energy (Hartree): 0.159483
Internal energy at 0 K (Hartree): -460.135434
Internal energy at 298.15 K (Hartree): -460.126842
Enthalpy at 298.15 K (Hartree): -460.125898
Free energy at 298.15 K (Hartree): -460.168519
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1793.6309375151
Atomization energy at 298.15 K (kcal/mol): -1805.125647377
Atomization enthalpy at 298.15 K (kcal/mol): -1815.794555395
Atomization free energy at 298.15 K (kcal/mol): -1664.625127259