Molecule SMILES: OCC12OC1C1OC21
Rotational constants A, B, C (GHz): 4.53282, 1.67406, 1.50219
Dipole moment mu (Debye): 2.7885
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 839.6755
Zero-point vibrational energy (Hartree): 0.105355
Internal energy at 0 K (Hartree): -419.565732
Internal energy at 298.15 K (Hartree): -419.558859
Enthalpy at 298.15 K (Hartree): -419.557914
Free energy at 298.15 K (Hartree): -419.597053
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1340.6710959731
Atomization energy at 298.15 K (kcal/mol): -1348.801102577
Atomization enthalpy at 298.15 K (kcal/mol): -1356.50503057
Atomization free energy at 298.15 K (kcal/mol): -1246.42740179