Molecule SMILES: OC1CC23OCC2OC13
Rotational constants A, B, C (GHz): 3.40245, 1.58188, 1.30469
Dipole moment mu (Debye): 2.064
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 976.1526
Zero-point vibrational energy (Hartree): 0.135901
Internal energy at 0 K (Hartree): -458.885075
Internal energy at 298.15 K (Hartree): -458.877748
Enthalpy at 298.15 K (Hartree): -458.876804
Free energy at 298.15 K (Hartree): -458.916732
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1636.871031698
Atomization energy at 298.15 K (kcal/mol): -1647.382434957
Atomization enthalpy at 298.15 K (kcal/mol): -1656.865350965
Atomization free energy at 298.15 K (kcal/mol): -1520.3401003621