Molecule SMILES: NC=[NH+]C[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.80673, 1.0441, 0.88031
Dipole moment mu (Debye): 11.3439
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1134
Electronic spatial extent r2 (Bohr^2): 1303.3321
Zero-point vibrational energy (Hartree): 0.112905
Internal energy at 0 K (Hartree): -412.976907
Internal energy at 298.15 K (Hartree): -412.967518
Enthalpy at 298.15 K (Hartree): -412.966573
Free energy at 298.15 K (Hartree): -413.011804
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1509.764691185
Atomization energy at 298.15 K (kcal/mol): -1517.204437889
Atomization enthalpy at 298.15 K (kcal/mol): -1525.500734378
Atomization free energy at 298.15 K (kcal/mol): -1408.173494121