Molecule SMILES: CN1N=NC=NC1=N
Rotational constants A, B, C (GHz): 3.5087, 2.53571, 1.48555
Dipole moment mu (Debye): 0.6145
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 783.0505
Zero-point vibrational energy (Hartree): 0.09732
Internal energy at 0 K (Hartree): -390.937173
Internal energy at 298.15 K (Hartree): -390.930561
Enthalpy at 298.15 K (Hartree): -390.929616
Free energy at 298.15 K (Hartree): -390.968078
Heat capacity at 298.15 K (cal/mol K): 24.087
Atomization energy at 0 K (kcal/mol): -1240.075128183
Atomization energy at 298.15 K (kcal/mol): -1247.479106874
Atomization enthalpy at 298.15 K (kcal/mol): -1254.590038862
Atomization free energy at 298.15 K (kcal/mol): -1151.483407563