Molecule SMILES: OC1C2OC3C(O2)C13O
Rotational constants A, B, C (GHz): 2.45332, 2.13349, 1.58524
Dipole moment mu (Debye): 1.2034
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 853.0828
Zero-point vibrational energy (Hartree): 0.113474
Internal energy at 0 K (Hartree): -494.864266
Internal energy at 298.15 K (Hartree): -494.857522
Enthalpy at 298.15 K (Hartree): -494.856577
Free energy at 298.15 K (Hartree): -494.895078
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1487.4799640681
Atomization energy at 298.15 K (kcal/mol): -1496.579472077
Atomization enthalpy at 298.15 K (kcal/mol): -1504.875768566
Atomization free energy at 298.15 K (kcal/mol): -1383.5337257271