Molecule SMILES: O=CCC12OC3C1OC23
Rotational constants A, B, C (GHz): 3.78796, 1.14522, 1.03673
Dipole moment mu (Debye): 2.3574
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1133.3697
Zero-point vibrational energy (Hartree): 0.109405
Internal energy at 0 K (Hartree): -457.646993
Internal energy at 298.15 K (Hartree): -457.63935
Enthalpy at 298.15 K (Hartree): -457.638406
Free energy at 298.15 K (Hartree): -457.680565
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1487.8150538741
Atomization energy at 298.15 K (kcal/mol): -1496.351058801
Atomization enthalpy at 298.15 K (kcal/mol): -1504.647982799
Atomization free energy at 298.15 K (kcal/mol): -1385.856764045