Molecule SMILES: OCC12C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.6146, 1.48595, 1.17272
Dipole moment mu (Debye): 2.0932
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1073.6863
Zero-point vibrational energy (Hartree): 0.134974
Internal energy at 0 K (Hartree): -458.870811
Internal energy at 298.15 K (Hartree): -458.862582
Enthalpy at 298.15 K (Hartree): -458.861638
Free energy at 298.15 K (Hartree): -458.9039
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1627.9202433221
Atomization energy at 298.15 K (kcal/mol): -1637.865633463
Atomization enthalpy at 298.15 K (kcal/mol): -1647.3485494711
Atomization free energy at 298.15 K (kcal/mol): -1512.2879048741