Molecule SMILES: CN=C1NN=NC(=N)N1
Rotational constants A, B, C (GHz): 3.97699, 1.21365, 0.93538
Dipole moment mu (Debye): 3.1367
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1194.2267
Zero-point vibrational energy (Hartree): 0.113784
Internal energy at 0 K (Hartree): -446.283649
Internal energy at 298.15 K (Hartree): -446.275301
Enthalpy at 298.15 K (Hartree): -446.274357
Free energy at 298.15 K (Hartree): -446.317401
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1404.697094261
Atomization energy at 298.15 K (kcal/mol): -1412.788822816
Atomization enthalpy at 298.15 K (kcal/mol): -1421.085746814
Atomization free energy at 298.15 K (kcal/mol): -1301.771185554