Molecule SMILES: OCC12COC1C1OC21
Rotational constants A, B, C (GHz): 2.66984, 1.65366, 1.31899
Dipole moment mu (Debye): 3.6949
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 992.3333
Zero-point vibrational energy (Hartree): 0.135155
Internal energy at 0 K (Hartree): -458.872454
Internal energy at 298.15 K (Hartree): -458.864729
Enthalpy at 298.15 K (Hartree): -458.863785
Free energy at 298.15 K (Hartree): -458.904728
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1628.9512406091
Atomization energy at 298.15 K (kcal/mol): -1639.212895286
Atomization enthalpy at 298.15 K (kcal/mol): -1648.695811294
Atomization free energy at 298.15 K (kcal/mol): -1512.807482326