Molecule SMILES: NC(=[NH2+])[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.40049, 2.18, 1.14584
Dipole moment mu (Debye): 7.6934
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 944.3666
Zero-point vibrational energy (Hartree): 0.084863
Internal energy at 0 K (Hartree): -373.750386
Internal energy at 298.15 K (Hartree): -373.742326
Enthalpy at 298.15 K (Hartree): -373.741382
Free energy at 298.15 K (Hartree): -373.782735
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1271.811395858
Atomization energy at 298.15 K (kcal/mol): -1277.418816282
Atomization enthalpy at 298.15 K (kcal/mol): -1283.937379774
Atomization free energy at 298.15 K (kcal/mol): -1191.119386039