Molecule SMILES: OCCOCC1CCO1
Rotational constants A, B, C (GHz): 4.82531, 0.62065, 0.60883
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1883.2953
Zero-point vibrational energy (Hartree): 0.181514
Internal energy at 0 K (Hartree): -461.324133
Internal energy at 298.15 K (Hartree): -461.314171
Enthalpy at 298.15 K (Hartree): -461.313227
Free energy at 298.15 K (Hartree): -461.361085
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1911.6986383921
Atomization energy at 298.15 K (kcal/mol): -1924.110766412
Atomization enthalpy at 298.15 K (kcal/mol): -1935.96566644
Atomization free energy at 298.15 K (kcal/mol): -1771.748443667