Molecule SMILES: NC(=O)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.99577, 1.86152, 1.26058
Dipole moment mu (Debye): 2.4019
Isotropic polarizability alpha (Bohr^3): 54.24
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 912.844
Zero-point vibrational energy (Hartree): 0.108264
Internal energy at 0 K (Hartree): -453.070322
Internal energy at 298.15 K (Hartree): -453.062631
Enthalpy at 298.15 K (Hartree): -453.061687
Free energy at 298.15 K (Hartree): -453.102617
Heat capacity at 298.15 K (cal/mol K): 28.32
Atomization energy at 0 K (kcal/mol): -1359.754899681
Atomization energy at 298.15 K (kcal/mol): -1367.3703489051
Atomization enthalpy at 298.15 K (kcal/mol): -1375.074904407
Atomization free energy at 298.15 K (kcal/mol): -1265.506185426