Molecule SMILES: C1OC2C1OC1COC21
Rotational constants A, B, C (GHz): 2.89429, 1.87726, 1.53435
Dipole moment mu (Debye): 2.0996
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 897.6688
Zero-point vibrational energy (Hartree): 0.13781
Internal energy at 0 K (Hartree): -458.913339
Internal energy at 298.15 K (Hartree): -458.90655
Enthalpy at 298.15 K (Hartree): -458.905606
Free energy at 298.15 K (Hartree): -458.945246
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1654.6069460741
Atomization energy at 298.15 K (kcal/mol): -1665.455949175
Atomization enthalpy at 298.15 K (kcal/mol): -1674.938865183
Atomization free energy at 298.15 K (kcal/mol): -1538.232891988