Molecule SMILES: N=C1NN=NN1
Rotational constants A, B, C (GHz): 9.82355, 3.90975, 2.79668
Dipole moment mu (Debye): 1.4387
Isotropic polarizability alpha (Bohr^3): 41.35
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 426.0399
Zero-point vibrational energy (Hartree): 0.063337
Internal energy at 0 K (Hartree): -313.554802
Internal energy at 298.15 K (Hartree): -313.549799
Enthalpy at 298.15 K (Hartree): -313.548855
Free energy at 298.15 K (Hartree): -313.582997
Heat capacity at 298.15 K (cal/mol K): 17.538
Atomization energy at 0 K (kcal/mol): -808.172606154
Atomization energy at 298.15 K (kcal/mol): -813.030780832
Atomization enthalpy at 298.15 K (kcal/mol): -817.771611327
Atomization free energy at 298.15 K (kcal/mol): -749.505534726