Molecule SMILES: CN(C=[NH2+])[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.16824, 1.38152, 0.85529
Dipole moment mu (Debye): 10.5897
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1343
Electronic spatial extent r2 (Bohr^2): 1269.0716
Zero-point vibrational energy (Hartree): 0.112026
Internal energy at 0 K (Hartree): -412.978993
Internal energy at 298.15 K (Hartree): -412.969264
Enthalpy at 298.15 K (Hartree): -412.968319
Free energy at 298.15 K (Hartree): -413.014417
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1511.073674959
Atomization energy at 298.15 K (kcal/mol): -1518.3000686031
Atomization enthalpy at 298.15 K (kcal/mol): -1526.596365092
Atomization free energy at 298.15 K (kcal/mol): -1409.813175138