Molecule SMILES: NC1=[NH+][C-](C#N)C(=O)N1
Rotational constants A, B, C (GHz): 2.91091, 1.31681, 0.90741
Dipole moment mu (Debye): 11.4032
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1171.5363
Zero-point vibrational energy (Hartree): 0.090571
Internal energy at 0 K (Hartree): -448.972918
Internal energy at 298.15 K (Hartree): -448.964645
Enthalpy at 298.15 K (Hartree): -448.963701
Free energy at 298.15 K (Hartree): -449.005803
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1370.928324935
Atomization energy at 298.15 K (kcal/mol): -1377.2906386861
Atomization enthalpy at 298.15 K (kcal/mol): -1384.401570674
Atomization free energy at 298.15 K (kcal/mol): -1281.189517863