Molecule SMILES: OCCOC1CC(O)C1
Rotational constants A, B, C (GHz): 3.96495, 0.69032, 0.66453
Dipole moment mu (Debye): 1.3132
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1744.6634
Zero-point vibrational energy (Hartree): 0.181187
Internal energy at 0 K (Hartree): -461.333958
Internal energy at 298.15 K (Hartree): -461.324112
Enthalpy at 298.15 K (Hartree): -461.323167
Free energy at 298.15 K (Hartree): -461.369944
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -1917.8639143171
Atomization energy at 298.15 K (kcal/mol): -1930.348833381
Atomization enthalpy at 298.15 K (kcal/mol): -1942.2031059
Atomization free energy at 298.15 K (kcal/mol): -1777.307545898