Molecule SMILES: CN1N=NC(=N)N=C1N
Rotational constants A, B, C (GHz): 3.19632, 1.52406, 1.04612
Dipole moment mu (Debye): 6.8564
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1084.5411
Zero-point vibrational energy (Hartree): 0.113738
Internal energy at 0 K (Hartree): -446.28675
Internal energy at 298.15 K (Hartree): -446.278562
Enthalpy at 298.15 K (Hartree): -446.277618
Free energy at 298.15 K (Hartree): -446.319945
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1406.64299967
Atomization energy at 298.15 K (kcal/mol): -1414.835129665
Atomization enthalpy at 298.15 K (kcal/mol): -1423.132053663
Atomization free energy at 298.15 K (kcal/mol): -1303.36756845