Molecule SMILES: OC1C2NC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.35812, 1.79463, 1.46208
Dipole moment mu (Debye): 5.4983
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 940.5338
Zero-point vibrational energy (Hartree): 0.125422
Internal energy at 0 K (Hartree): -475.032748
Internal energy at 298.15 K (Hartree): -475.024941
Enthalpy at 298.15 K (Hartree): -475.023997
Free energy at 298.15 K (Hartree): -475.064872
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1580.9329969111
Atomization energy at 298.15 K (kcal/mol): -1590.254015597
Atomization enthalpy at 298.15 K (kcal/mol): -1599.1439356
Atomization free energy at 298.15 K (kcal/mol): -1471.072486245