Molecule SMILES: CNC(C(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 1.55186, 1.16094, 0.77803
Dipole moment mu (Debye): 0.6101
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1498.8976
Zero-point vibrational energy (Hartree): 0.144837
Internal energy at 0 K (Hartree): -472.447118
Internal energy at 298.15 K (Hartree): -472.435447
Enthalpy at 298.15 K (Hartree): -472.434503
Free energy at 298.15 K (Hartree): -472.487965
Heat capacity at 298.15 K (cal/mol K): 38.25
Atomization energy at 0 K (kcal/mol): -1679.736171488
Atomization energy at 298.15 K (kcal/mol): -1688.4089733771
Atomization enthalpy at 298.15 K (kcal/mol): -1698.48488539
Atomization free energy at 298.15 K (kcal/mol): -1561.618269891