Molecule SMILES: OC1C2OCC3(CO3)C12
Rotational constants A, B, C (GHz): 2.79677, 1.61427, 1.37963
Dipole moment mu (Debye): 3.1528
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 978.5764
Zero-point vibrational energy (Hartree): 0.135819
Internal energy at 0 K (Hartree): -458.909286
Internal energy at 298.15 K (Hartree): -458.901717
Enthalpy at 298.15 K (Hartree): -458.900772
Free energy at 298.15 K (Hartree): -458.941465
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1652.0636520971
Atomization energy at 298.15 K (kcal/mol): -1662.4231981781
Atomization enthalpy at 298.15 K (kcal/mol): -1671.905486677
Atomization free energy at 298.15 K (kcal/mol): -1535.860280459