Molecule SMILES: C1C2NC1C1=C2NN=N1
Rotational constants A, B, C (GHz): 4.26226, 1.58901, 1.39533
Dipole moment mu (Debye): 3.992
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 901.7107
Zero-point vibrational energy (Hartree): 0.117845
Internal energy at 0 K (Hartree): -412.912034
Internal energy at 298.15 K (Hartree): -412.906172
Enthalpy at 298.15 K (Hartree): -412.905228
Free energy at 298.15 K (Hartree): -412.942278
Heat capacity at 298.15 K (cal/mol K): 23.975
Atomization energy at 0 K (kcal/mol): -1469.056299828
Atomization energy at 298.15 K (kcal/mol): -1478.7092707751
Atomization enthalpy at 298.15 K (kcal/mol): -1487.006194773
Atomization free energy at 298.15 K (kcal/mol): -1364.545303387