Molecule SMILES: CC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.00415, 2.01023, 1.34944
Dipole moment mu (Debye): 1.9638
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 855.0391
Zero-point vibrational energy (Hartree): 0.096388
Internal energy at 0 K (Hartree): -390.94078
Internal energy at 298.15 K (Hartree): -390.933844
Enthalpy at 298.15 K (Hartree): -390.9329
Free energy at 298.15 K (Hartree): -390.972267
Heat capacity at 298.15 K (cal/mol K): 25.067
Atomization energy at 0 K (kcal/mol): -1242.338553146
Atomization energy at 298.15 K (kcal/mol): -1249.539218921
Atomization enthalpy at 298.15 K (kcal/mol): -1256.650778418
Atomization free energy at 298.15 K (kcal/mol): -1154.112042764