Molecule SMILES: CC(N)=[NH+][C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.2972, 1.20751, 0.8794
Dipole moment mu (Debye): 11.1767
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.136
Electronic spatial extent r2 (Bohr^2): 1289.1062
Zero-point vibrational energy (Hartree): 0.111768
Internal energy at 0 K (Hartree): -412.993012
Internal energy at 298.15 K (Hartree): -412.983391
Enthalpy at 298.15 K (Hartree): -412.982446
Free energy at 298.15 K (Hartree): -413.027764
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1519.87072363
Atomization energy at 298.15 K (kcal/mol): -1527.164888246
Atomization enthalpy at 298.15 K (kcal/mol): -1535.461184735
Atomization free energy at 298.15 K (kcal/mol): -1418.188537761