Molecule SMILES: OCC12COC3C(O1)C23
Rotational constants A, B, C (GHz): 3.41521, 1.5066, 1.31512
Dipole moment mu (Debye): 2.4644
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 983.0838
Zero-point vibrational energy (Hartree): 0.136459
Internal energy at 0 K (Hartree): -458.903252
Internal energy at 298.15 K (Hartree): -458.895983
Enthalpy at 298.15 K (Hartree): -458.895038
Free energy at 298.15 K (Hartree): -458.935025
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1648.2772627911
Atomization energy at 298.15 K (kcal/mol): -1658.825061572
Atomization enthalpy at 298.15 K (kcal/mol): -1668.307350071
Atomization free energy at 298.15 K (kcal/mol): -1531.819122499