Molecule SMILES: C[NH+]=C(N)[C-](C#C)C#N
Rotational constants A, B, C (GHz): 2.19371, 1.34391, 0.83926
Dipole moment mu (Debye): 6.871
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1320.2467
Zero-point vibrational energy (Hartree): 0.12264
Internal energy at 0 K (Hartree): -396.92568
Internal energy at 298.15 K (Hartree): -396.915402
Enthalpy at 298.15 K (Hartree): -396.914458
Free energy at 298.15 K (Hartree): -396.961058
Heat capacity at 298.15 K (cal/mol K): 36.292
Atomization energy at 0 K (kcal/mol): -1626.223458986
Atomization energy at 298.15 K (kcal/mol): -1633.994530442
Atomization enthalpy at 298.15 K (kcal/mol): -1642.884450445
Atomization free energy at 298.15 K (kcal/mol): -1518.556719784