Molecule SMILES: [NH3+]CC1=NC(=N[N-]1)C#N
Rotational constants A, B, C (GHz): 4.0358, 1.02617, 0.83194
Dipole moment mu (Debye): 7.1967
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1296.9581
Zero-point vibrational energy (Hartree): 0.103655
Internal energy at 0 K (Hartree): -429.070439
Internal energy at 298.15 K (Hartree): -429.062543
Enthalpy at 298.15 K (Hartree): -429.061599
Free energy at 298.15 K (Hartree): -429.103434
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1419.852691629
Atomization energy at 298.15 K (kcal/mol): -1427.3401290171
Atomization enthalpy at 298.15 K (kcal/mol): -1435.04405701
Atomization free energy at 298.15 K (kcal/mol): -1323.445346414