Molecule SMILES: OCC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.63664, 1.33124, 1.29865
Dipole moment mu (Debye): 1.6638
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1017.1151
Zero-point vibrational energy (Hartree): 0.137478
Internal energy at 0 K (Hartree): -458.938844
Internal energy at 298.15 K (Hartree): -458.93167
Enthalpy at 298.15 K (Hartree): -458.930726
Free energy at 298.15 K (Hartree): -458.970783
Heat capacity at 298.15 K (cal/mol K): 28.128
Atomization energy at 0 K (kcal/mol): -1670.6115631191
Atomization energy at 298.15 K (kcal/mol): -1681.2189752551
Atomization enthalpy at 298.15 K (kcal/mol): -1690.701891263
Atomization free energy at 298.15 K (kcal/mol): -1554.2575893211