Molecule SMILES: C1C2C3OCC(CO3)N12
Rotational constants A, B, C (GHz): 2.6086, 2.00214, 1.97026
Dipole moment mu (Debye): 1.2587
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 843.1953
Zero-point vibrational energy (Hartree): 0.151713
Internal energy at 0 K (Hartree): -439.052861
Internal energy at 298.15 K (Hartree): -439.046594
Enthalpy at 298.15 K (Hartree): -439.04565
Free energy at 298.15 K (Hartree): -439.083103
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1729.8873182771
Atomization energy at 298.15 K (kcal/mol): -1741.9524338201
Atomization enthalpy at 298.15 K (kcal/mol): -1752.028345833
Atomization free energy at 298.15 K (kcal/mol): -1605.730897573