Molecule SMILES: N=C1N=CNN=NC1=N
Rotational constants A, B, C (GHz): 2.46115, 1.93278, 1.30373
Dipole moment mu (Debye): 5.3503
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 934.6856
Zero-point vibrational energy (Hartree): 0.090783
Internal energy at 0 K (Hartree): -445.05042
Internal energy at 298.15 K (Hartree): -445.04313
Enthalpy at 298.15 K (Hartree): -445.042185
Free energy at 298.15 K (Hartree): -445.082666
Heat capacity at 298.15 K (cal/mol K): 26.724
Atomization energy at 0 K (kcal/mol): -1258.686417614
Atomization energy at 298.15 K (kcal/mol): -1265.664945203
Atomization enthalpy at 298.15 K (kcal/mol): -1272.775249682
Atomization free energy at 298.15 K (kcal/mol): -1168.186442125