Molecule SMILES: OC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.13828, 1.91409, 1.31088
Dipole moment mu (Debye): 5.6492
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 841.8605
Zero-point vibrational energy (Hartree): 0.084476
Internal energy at 0 K (Hartree): -410.808117
Internal energy at 298.15 K (Hartree): -410.80125
Enthalpy at 298.15 K (Hartree): -410.800306
Free energy at 298.15 K (Hartree): -410.839277
Heat capacity at 298.15 K (cal/mol K): 25.269
Atomization energy at 0 K (kcal/mol): -1171.362265174
Atomization energy at 298.15 K (kcal/mol): -1177.717676326
Atomization enthalpy at 298.15 K (kcal/mol): -1184.236239818
Atomization free energy at 298.15 K (kcal/mol): -1089.668123482