Molecule SMILES: N=C1C=NC=NC=N1
Rotational constants A, B, C (GHz): 3.70282, 2.39654, 1.67564
Dipole moment mu (Debye): 1.0626
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 732.5994
Zero-point vibrational energy (Hartree): 0.086283
Internal energy at 0 K (Hartree): -373.704038
Internal energy at 298.15 K (Hartree): -373.69793
Enthalpy at 298.15 K (Hartree): -373.696986
Free energy at 298.15 K (Hartree): -373.73431
Heat capacity at 298.15 K (cal/mol K): 22.483
Atomization energy at 0 K (kcal/mol): -1242.727608726
Atomization energy at 298.15 K (kcal/mol): -1249.559926718
Atomization enthalpy at 298.15 K (kcal/mol): -1256.07849021
Atomization free energy at 298.15 K (kcal/mol): -1160.732262714