Molecule SMILES: c1ccnc(c(=O)c1)N
Rotational constants A, B, C (GHz): 2.71617, 1.73511, 1.05876
Dipole moment mu (Debye): 1.6925
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1059.4095
Zero-point vibrational energy (Hartree): 0.115435
Internal energy at 0 K (Hartree): -416.866875
Internal energy at 298.15 K (Hartree): -416.859587
Enthalpy at 298.15 K (Hartree): -416.858643
Free energy at 298.15 K (Hartree): -416.898687
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1601.593730736
Atomization energy at 298.15 K (kcal/mol): -1610.352501358
Atomization enthalpy at 298.15 K (kcal/mol): -1618.649425356
Atomization free energy at 298.15 K (kcal/mol): -1498.426858573