Molecule SMILES: CC12OCC3OC1C2O3
Rotational constants A, B, C (GHz): 2.94688, 1.89194, 1.61075
Dipole moment mu (Debye): 0.7283
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 890.5745
Zero-point vibrational energy (Hartree): 0.137049
Internal energy at 0 K (Hartree): -458.938882
Internal energy at 298.15 K (Hartree): -458.931948
Enthalpy at 298.15 K (Hartree): -458.931004
Free energy at 298.15 K (Hartree): -458.969934
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1670.6354084611
Atomization energy at 298.15 K (kcal/mol): -1681.3934227571
Atomization enthalpy at 298.15 K (kcal/mol): -1690.876338765
Atomization free energy at 298.15 K (kcal/mol): -1553.72483418