Molecule SMILES: O=C1OCC2OCC12
Rotational constants A, B, C (GHz): 3.5881, 2.28936, 1.61882
Dipole moment mu (Debye): 3.4634
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 767.1379
Zero-point vibrational energy (Hartree): 0.109078
Internal energy at 0 K (Hartree): -419.696357
Internal energy at 298.15 K (Hartree): -419.690156
Enthalpy at 298.15 K (Hartree): -419.689211
Free energy at 298.15 K (Hartree): -419.727057
Heat capacity at 298.15 K (cal/mol K): 22.973
Atomization energy at 0 K (kcal/mol): -1422.639459098
Atomization energy at 298.15 K (kcal/mol): -1431.19115175
Atomization enthalpy at 298.15 K (kcal/mol): -1438.895079743
Atomization free energy at 298.15 K (kcal/mol): -1328.006081826