Molecule SMILES: CN1N=NC(N)=NC1=N
Rotational constants A, B, C (GHz): 3.36279, 1.49803, 1.04308
Dipole moment mu (Debye): 2.2379
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1085.269
Zero-point vibrational energy (Hartree): 0.113849
Internal energy at 0 K (Hartree): -446.305892
Internal energy at 298.15 K (Hartree): -446.297389
Enthalpy at 298.15 K (Hartree): -446.296445
Free energy at 298.15 K (Hartree): -446.340391
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1418.654776948
Atomization energy at 298.15 K (kcal/mol): -1426.649241608
Atomization enthalpy at 298.15 K (kcal/mol): -1434.946165606
Atomization free energy at 298.15 K (kcal/mol): -1316.197617464