Molecule SMILES: CC1=CNN=C(N)C1=N
Rotational constants A, B, C (GHz): 2.43387, 1.7761, 1.03565
Dipole moment mu (Debye): 3.3314
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1116.8761
Zero-point vibrational energy (Hartree): 0.138625
Internal energy at 0 K (Hartree): -414.209534
Internal energy at 298.15 K (Hartree): -414.201258
Enthalpy at 298.15 K (Hartree): -414.200314
Free energy at 298.15 K (Hartree): -414.241955
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1655.397607414
Atomization energy at 298.15 K (kcal/mol): -1665.312877123
Atomization enthalpy at 298.15 K (kcal/mol): -1674.795793131
Atomization free energy at 298.15 K (kcal/mol): -1538.8817362941