Molecule SMILES: C[NH+]=C(N)[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.175, 1.36606, 0.84425
Dipole moment mu (Debye): 8.575
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1289.9814
Zero-point vibrational energy (Hartree): 0.112734
Internal energy at 0 K (Hartree): -413.033514
Internal energy at 298.15 K (Hartree): -413.023703
Enthalpy at 298.15 K (Hartree): -413.022758
Free energy at 298.15 K (Hartree): -413.068569
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1545.286093148
Atomization energy at 298.15 K (kcal/mol): -1552.4610310541
Atomization enthalpy at 298.15 K (kcal/mol): -1560.757327543
Atomization free energy at 298.15 K (kcal/mol): -1443.794042506