Molecule SMILES: NC=[NH+]CC(=N[O-])C#N
Rotational constants A, B, C (GHz): 3.33939, 0.81843, 0.67239
Dipole moment mu (Debye): 8.9533
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1570.3847
Zero-point vibrational energy (Hartree): 0.112059
Internal energy at 0 K (Hartree): -450.082139
Internal energy at 298.15 K (Hartree): -450.072784
Enthalpy at 298.15 K (Hartree): -450.07184
Free energy at 298.15 K (Hartree): -450.117213
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1439.12286551
Atomization energy at 298.15 K (kcal/mol): -1446.583320011
Atomization enthalpy at 298.15 K (kcal/mol): -1454.880244009
Atomization free energy at 298.15 K (kcal/mol): -1337.386713867