Molecule SMILES: [NH2+]=CNC[C-](C#N)C#N
Rotational constants A, B, C (GHz): 1.95267, 0.7359, 0.65115
Dipole moment mu (Debye): 6.5942
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1761.2873
Zero-point vibrational energy (Hartree): 0.108617
Internal energy at 0 K (Hartree): -412.991843
Internal energy at 298.15 K (Hartree): -412.980438
Enthalpy at 298.15 K (Hartree): -412.979494
Free energy at 298.15 K (Hartree): -413.032839
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -1519.137165609
Atomization energy at 298.15 K (kcal/mol): -1525.311854169
Atomization enthalpy at 298.15 K (kcal/mol): -1533.608778167
Atomization free energy at 298.15 K (kcal/mol): -1421.3731459361