Molecule SMILES: OCC12OCOC1C2O
Rotational constants A, B, C (GHz): 2.55153, 1.47532, 1.20499
Dipole moment mu (Debye): 1.0525
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1066.0194
Zero-point vibrational energy (Hartree): 0.135103
Internal energy at 0 K (Hartree): -496.052154
Internal energy at 298.15 K (Hartree): -496.043645
Enthalpy at 298.15 K (Hartree): -496.042701
Free energy at 298.15 K (Hartree): -496.085485
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1605.0387551461
Atomization energy at 298.15 K (kcal/mol): -1614.8078152581
Atomization enthalpy at 298.15 K (kcal/mol): -1624.290731266
Atomization free energy at 298.15 K (kcal/mol): -1489.302250204