Molecule SMILES: OCC12C3OC1COC23
Rotational constants A, B, C (GHz): 2.81005, 1.5232, 1.36459
Dipole moment mu (Debye): 1.4297
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 995.9871
Zero-point vibrational energy (Hartree): 0.136492
Internal energy at 0 K (Hartree): -458.899465
Internal energy at 298.15 K (Hartree): -458.891979
Enthalpy at 298.15 K (Hartree): -458.891035
Free energy at 298.15 K (Hartree): -458.93175
Heat capacity at 298.15 K (cal/mol K): 28.749
Atomization energy at 0 K (kcal/mol): -1645.9008862081
Atomization energy at 298.15 K (kcal/mol): -1656.312515536
Atomization enthalpy at 298.15 K (kcal/mol): -1665.795431544
Atomization free energy at 298.15 K (kcal/mol): -1529.764030524