Molecule SMILES: NC(CNC=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.33111, 1.06487, 0.93476
Dipole moment mu (Debye): 3.5703
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1335.0923
Zero-point vibrational energy (Hartree): 0.148372
Internal energy at 0 K (Hartree): -472.441663
Internal energy at 298.15 K (Hartree): -472.43212
Enthalpy at 298.15 K (Hartree): -472.431175
Free energy at 298.15 K (Hartree): -472.476835
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1676.313109893
Atomization energy at 298.15 K (kcal/mol): -1686.321250934
Atomization enthalpy at 298.15 K (kcal/mol): -1696.396535438
Atomization free energy at 298.15 K (kcal/mol): -1554.634094721