Molecule SMILES: COC1COC(C1)OC
Rotational constants A, B, C (GHz): 4.84377, 0.87785, 0.81622
Dipole moment mu (Debye): 1.0954
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1481.2158
Zero-point vibrational energy (Hartree): 0.181697
Internal energy at 0 K (Hartree): -461.353404
Internal energy at 298.15 K (Hartree): -461.343776
Enthalpy at 298.15 K (Hartree): -461.342832
Free energy at 298.15 K (Hartree): -461.388841
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1930.0664543311
Atomization energy at 298.15 K (kcal/mol): -1942.688170357
Atomization enthalpy at 298.15 K (kcal/mol): -1954.543070385
Atomization free energy at 298.15 K (kcal/mol): -1789.165583471