Molecule SMILES: OCC1OCOCC1=O
Rotational constants A, B, C (GHz): 2.50444, 1.41166, 0.94838
Dipole moment mu (Debye): 2.5395
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1189.8574
Zero-point vibrational energy (Hartree): 0.135606
Internal energy at 0 K (Hartree): -496.099958
Internal energy at 298.15 K (Hartree): -496.091482
Enthalpy at 298.15 K (Hartree): -496.090538
Free energy at 298.15 K (Hartree): -496.133807
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1635.0361953821
Atomization energy at 298.15 K (kcal/mol): -1644.825963291
Atomization enthalpy at 298.15 K (kcal/mol): -1654.308879299
Atomization free energy at 298.15 K (kcal/mol): -1519.624740102