Molecule SMILES: CNC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 3.9705, 1.21336, 0.93483
Dipole moment mu (Debye): 2.6262
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1199.1374
Zero-point vibrational energy (Hartree): 0.11439
Internal energy at 0 K (Hartree): -446.289312
Internal energy at 298.15 K (Hartree): -446.281045
Enthalpy at 298.15 K (Hartree): -446.280101
Free energy at 298.15 K (Hartree): -446.323202
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1408.250677728
Atomization energy at 298.15 K (kcal/mol): -1416.393234512
Atomization enthalpy at 298.15 K (kcal/mol): -1424.69015851
Atomization free energy at 298.15 K (kcal/mol): -1305.411365263