Molecule SMILES: N=C1NN=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.24221, 1.55549, 1.17777
Dipole moment mu (Debye): 3.5374
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 986.6453
Zero-point vibrational energy (Hartree): 0.090626
Internal energy at 0 K (Hartree): -445.046962
Internal energy at 298.15 K (Hartree): -445.039759
Enthalpy at 298.15 K (Hartree): -445.038815
Free energy at 298.15 K (Hartree): -445.079071
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1256.516491492
Atomization energy at 298.15 K (kcal/mol): -1263.549612364
Atomization enthalpy at 298.15 K (kcal/mol): -1270.660544352
Atomization free energy at 298.15 K (kcal/mol): -1165.93054727