Molecule SMILES: C1C2CN1C1=C2N=NN1
Rotational constants A, B, C (GHz): 4.25922, 1.64775, 1.43164
Dipole moment mu (Debye): 3.6977
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 885.954
Zero-point vibrational energy (Hartree): 0.117056
Internal energy at 0 K (Hartree): -412.893829
Internal energy at 298.15 K (Hartree): -412.887974
Enthalpy at 298.15 K (Hartree): -412.88703
Free energy at 298.15 K (Hartree): -412.924045
Heat capacity at 298.15 K (cal/mol K): 24.038
Atomization energy at 0 K (kcal/mol): -1457.632498483
Atomization energy at 298.15 K (kcal/mol): -1467.289861993
Atomization enthalpy at 298.15 K (kcal/mol): -1475.586785991
Atomization free energy at 298.15 K (kcal/mol): -1353.10393179