Molecule SMILES: NC(=[NH2+])N[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.16585, 1.19761, 0.90656
Dipole moment mu (Debye): 12.6543
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1271.0404
Zero-point vibrational energy (Hartree): 0.100566
Internal energy at 0 K (Hartree): -429.054052
Internal energy at 298.15 K (Hartree): -429.044454
Enthalpy at 298.15 K (Hartree): -429.04351
Free energy at 298.15 K (Hartree): -429.089318
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1409.569701646
Atomization energy at 298.15 K (kcal/mol): -1415.989118716
Atomization enthalpy at 298.15 K (kcal/mol): -1423.693046709
Atomization free energy at 298.15 K (kcal/mol): -1314.58742937