Molecule SMILES: CC1=NC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.03469, 2.00797, 1.37869
Dipole moment mu (Debye): 5.3347
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 845.6412
Zero-point vibrational energy (Hartree): 0.096543
Internal energy at 0 K (Hartree): -390.94123
Internal energy at 298.15 K (Hartree): -390.93431
Enthalpy at 298.15 K (Hartree): -390.933366
Free energy at 298.15 K (Hartree): -390.972632
Heat capacity at 298.15 K (cal/mol K): 25.102
Atomization energy at 0 K (kcal/mol): -1242.620932196
Atomization energy at 298.15 K (kcal/mol): -1249.831638115
Atomization enthalpy at 298.15 K (kcal/mol): -1256.943197612
Atomization free energy at 298.15 K (kcal/mol): -1154.341083549