Molecule SMILES: NC1=[NH+][C-](C#N)C(=O)C1
Rotational constants A, B, C (GHz): 2.73979, 1.30558, 0.88941
Dipole moment mu (Debye): 11.8322
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1313
Electronic spatial extent r2 (Bohr^2): 1208.0747
Zero-point vibrational energy (Hartree): 0.101254
Internal energy at 0 K (Hartree): -432.891631
Internal energy at 298.15 K (Hartree): -432.883287
Enthalpy at 298.15 K (Hartree): -432.882342
Free energy at 298.15 K (Hartree): -432.924638
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1468.524172196
Atomization energy at 298.15 K (kcal/mol): -1475.731113061
Atomization enthalpy at 298.15 K (kcal/mol): -1483.434413545
Atomization free energy at 298.15 K (kcal/mol): -1372.484547255