Molecule SMILES: OC1C2CC3OC1OC23
Rotational constants A, B, C (GHz): 2.59108, 2.13014, 1.81845
Dipole moment mu (Debye): 1.7193
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 832.7518
Zero-point vibrational energy (Hartree): 0.139386
Internal energy at 0 K (Hartree): -458.954782
Internal energy at 298.15 K (Hartree): -458.948642
Enthalpy at 298.15 K (Hartree): -458.947698
Free energy at 298.15 K (Hartree): -458.984991
Heat capacity at 298.15 K (cal/mol K): 26.238
Atomization energy at 0 K (kcal/mol): -1680.6128015611
Atomization energy at 298.15 K (kcal/mol): -1691.8690580031
Atomization enthalpy at 298.15 K (kcal/mol): -1701.3519740111
Atomization free energy at 298.15 K (kcal/mol): -1563.173237193