Molecule SMILES: C1C2C3OCC(CN12)O3
Rotational constants A, B, C (GHz): 2.74388, 1.98265, 1.71877
Dipole moment mu (Debye): 1.3163
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 872.4162
Zero-point vibrational energy (Hartree): 0.151314
Internal energy at 0 K (Hartree): -439.05564
Internal energy at 298.15 K (Hartree): -439.049161
Enthalpy at 298.15 K (Hartree): -439.048216
Free energy at 298.15 K (Hartree): -439.08629
Heat capacity at 298.15 K (cal/mol K): 26.798
Atomization energy at 0 K (kcal/mol): -1731.6311657881
Atomization energy at 298.15 K (kcal/mol): -1743.5632494231
Atomization enthalpy at 298.15 K (kcal/mol): -1753.638533927
Atomization free energy at 298.15 K (kcal/mol): -1607.7307687561