Molecule SMILES: C1OCC2OC3C(O1)C23
Rotational constants A, B, C (GHz): 2.68156, 2.08397, 1.47669
Dipole moment mu (Debye): 3.2349
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 897.8828
Zero-point vibrational energy (Hartree): 0.138107
Internal energy at 0 K (Hartree): -458.904297
Internal energy at 298.15 K (Hartree): -458.897716
Enthalpy at 298.15 K (Hartree): -458.896771
Free energy at 298.15 K (Hartree): -458.935109
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1648.9330096961
Atomization energy at 298.15 K (kcal/mol): -1659.912534669
Atomization enthalpy at 298.15 K (kcal/mol): -1669.394823168
Atomization free energy at 298.15 K (kcal/mol): -1531.8718332551