Molecule SMILES: NC1=NC(N)=[NH+][N-]C1=N
Rotational constants A, B, C (GHz): 3.2938, 1.47336, 1.01904
Dipole moment mu (Debye): 5.1929
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.1636
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1374
Electronic spatial extent r2 (Bohr^2): 1094.1222
Zero-point vibrational energy (Hartree): 0.115868
Internal energy at 0 K (Hartree): -446.319693
Internal energy at 298.15 K (Hartree): -446.311856
Enthalpy at 298.15 K (Hartree): -446.310912
Free energy at 298.15 K (Hartree): -446.351655
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1427.315028657
Atomization energy at 298.15 K (kcal/mol): -1435.727414311
Atomization enthalpy at 298.15 K (kcal/mol): -1444.024338309
Atomization free energy at 298.15 K (kcal/mol): -1323.26587884