Molecule SMILES: c1cc(=O)nc(nc1)N
Rotational constants A, B, C (GHz): 2.54336, 1.75177, 1.11947
Dipole moment mu (Debye): 4.6416
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1028.3008
Zero-point vibrational energy (Hartree): 0.102849
Internal energy at 0 K (Hartree): -432.912652
Internal energy at 298.15 K (Hartree): -432.905196
Enthalpy at 298.15 K (Hartree): -432.904251
Free energy at 298.15 K (Hartree): -432.944665
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1481.715038885
Atomization energy at 298.15 K (kcal/mol): -1489.479207742
Atomization enthalpy at 298.15 K (kcal/mol): -1497.182508226
Atomization free energy at 298.15 K (kcal/mol): -1385.051669998