Molecule SMILES: N=C1C=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.43822, 1.42221, 1.04213
Dipole moment mu (Debye): 0.5213
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1053.3434
Zero-point vibrational energy (Hartree): 0.090595
Internal energy at 0 K (Hartree): -448.901726
Internal energy at 298.15 K (Hartree): -448.894505
Enthalpy at 298.15 K (Hartree): -448.893561
Free energy at 298.15 K (Hartree): -448.934184
Heat capacity at 298.15 K (cal/mol K): 26.554
Atomization energy at 0 K (kcal/mol): -1326.254704207
Atomization energy at 298.15 K (kcal/mol): -1333.277157426
Atomization enthalpy at 298.15 K (kcal/mol): -1340.388089414
Atomization free energy at 298.15 K (kcal/mol): -1236.247950792