Molecule SMILES: CNC(=[NH2+])C(=N[O-])C#N
Rotational constants A, B, C (GHz): 2.5663, 1.22366, 0.83359
Dipole moment mu (Debye): 9.3767
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1304.5133
Zero-point vibrational energy (Hartree): 0.111276
Internal energy at 0 K (Hartree): -450.098345
Internal energy at 298.15 K (Hartree): -450.08865
Enthalpy at 298.15 K (Hartree): -450.087706
Free energy at 298.15 K (Hartree): -450.133156
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1449.292276364
Atomization energy at 298.15 K (kcal/mol): -1456.539377805
Atomization enthalpy at 298.15 K (kcal/mol): -1464.8363018031
Atomization free energy at 298.15 K (kcal/mol): -1347.391089854