Molecule SMILES: O=C1NC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 3.42778, 1.14146, 1.04211
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1162.3387
Zero-point vibrational energy (Hartree): 0.124599
Internal energy at 0 K (Hartree): -437.845071
Internal energy at 298.15 K (Hartree): -437.837527
Enthalpy at 298.15 K (Hartree): -437.836583
Free energy at 298.15 K (Hartree): -437.877907
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1599.8398430811
Atomization energy at 298.15 K (kcal/mol): -1609.326524143
Atomization enthalpy at 298.15 K (kcal/mol): -1618.216444146
Atomization free energy at 298.15 K (kcal/mol): -1490.682142495