Molecule SMILES: CC1=C(O)NN=NC1=N
Rotational constants A, B, C (GHz): 2.33165, 1.89495, 1.05389
Dipole moment mu (Debye): 5.2948
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1062.7887
Zero-point vibrational energy (Hartree): 0.112385
Internal energy at 0 K (Hartree): -450.104688
Internal energy at 298.15 K (Hartree): -450.09621
Enthalpy at 298.15 K (Hartree): -450.095266
Free energy at 298.15 K (Hartree): -450.137771
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1453.272565951
Atomization energy at 298.15 K (kcal/mol): -1461.283345845
Atomization enthalpy at 298.15 K (kcal/mol): -1469.580269843
Atomization free energy at 298.15 K (kcal/mol): -1350.287043889