Molecule SMILES: C1c2c(non2)N=CN1
Rotational constants A, B, C (GHz): 3.7941, 1.69122, 1.17837
Dipole moment mu (Debye): 6.8181
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 937.5229
Zero-point vibrational energy (Hartree): 0.092861
Internal energy at 0 K (Hartree): -448.897884
Internal energy at 298.15 K (Hartree): -448.891548
Enthalpy at 298.15 K (Hartree): -448.890604
Free energy at 298.15 K (Hartree): -448.928927
Heat capacity at 298.15 K (cal/mol K): 23.982
Atomization energy at 0 K (kcal/mol): -1323.843814629
Atomization energy at 298.15 K (kcal/mol): -1331.421613313
Atomization enthalpy at 298.15 K (kcal/mol): -1338.532545301
Atomization free energy at 298.15 K (kcal/mol): -1232.949135979