Molecule SMILES: NC(C[NH3+])[C-](C#N)C#N
Rotational constants A, B, C (GHz): 1.704, 0.96831, 0.63516
Dipole moment mu (Debye): 6.8675
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1707.5187
Zero-point vibrational energy (Hartree): 0.132603
Internal energy at 0 K (Hartree): -414.18909
Internal energy at 298.15 K (Hartree): -414.177113
Enthalpy at 298.15 K (Hartree): -414.176169
Free energy at 298.15 K (Hartree): -414.227809
Heat capacity at 298.15 K (cal/mol K): 39.39
Atomization energy at 0 K (kcal/mol): -1642.5688134181
Atomization energy at 298.15 K (kcal/mol): -1650.1616723181
Atomization enthalpy at 298.15 K (kcal/mol): -1659.644588326
Atomization free energy at 298.15 K (kcal/mol): -1530.00499398