Molecule SMILES: C1OCC11OCC2OC12
Rotational constants A, B, C (GHz): 3.5555, 1.40101, 1.25437
Dipole moment mu (Debye): 2.6911
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1021.1642
Zero-point vibrational energy (Hartree): 0.136374
Internal energy at 0 K (Hartree): -458.916215
Internal energy at 298.15 K (Hartree): -458.908919
Enthalpy at 298.15 K (Hartree): -458.907975
Free energy at 298.15 K (Hartree): -458.948369
Heat capacity at 298.15 K (cal/mol K): 27.767
Atomization energy at 0 K (kcal/mol): -1656.4116619581
Atomization energy at 298.15 K (kcal/mol): -1666.942517996
Atomization enthalpy at 298.15 K (kcal/mol): -1676.425434004
Atomization free energy at 298.15 K (kcal/mol): -1540.192602595