Molecule SMILES: c1c(ncnc(=O)n1)N
Rotational constants A, B, C (GHz): 3.1066, 1.57003, 1.2346
Dipole moment mu (Debye): 6.6834
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 969.7979
Zero-point vibrational energy (Hartree): 0.091011
Internal energy at 0 K (Hartree): -448.963936
Internal energy at 298.15 K (Hartree): -448.956611
Enthalpy at 298.15 K (Hartree): -448.955666
Free energy at 298.15 K (Hartree): -448.995702
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1365.292039097
Atomization energy at 298.15 K (kcal/mol): -1372.24923138
Atomization enthalpy at 298.15 K (kcal/mol): -1379.359535859
Atomization free energy at 298.15 K (kcal/mol): -1274.851049454