Molecule SMILES: COC1COCCOC1
Rotational constants A, B, C (GHz): 3.06416, 1.13257, 0.89501
Dipole moment mu (Debye): 0.904
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1341.891
Zero-point vibrational energy (Hartree): 0.182891
Internal energy at 0 K (Hartree): -461.334023
Internal energy at 298.15 K (Hartree): -461.324872
Enthalpy at 298.15 K (Hartree): -461.323927
Free energy at 298.15 K (Hartree): -461.368266
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1917.9047024021
Atomization energy at 298.15 K (kcal/mol): -1930.8257402211
Atomization enthalpy at 298.15 K (kcal/mol): -1942.6800127401
Atomization free energy at 298.15 K (kcal/mol): -1776.254585796