Molecule SMILES: OC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.91141, 2.35141, 2.27549
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 53.95
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 663.0209
Zero-point vibrational energy (Hartree): 0.109515
Internal energy at 0 K (Hartree): -419.652448
Internal energy at 298.15 K (Hartree): -419.646987
Enthalpy at 298.15 K (Hartree): -419.646043
Free energy at 298.15 K (Hartree): -419.681772
Heat capacity at 298.15 K (cal/mol K): 22.608
Atomization energy at 0 K (kcal/mol): -1395.0861664171
Atomization energy at 298.15 K (kcal/mol): -1404.1022157291
Atomization enthalpy at 298.15 K (kcal/mol): -1411.8067712311
Atomization free energy at 298.15 K (kcal/mol): -1299.5893367611