Molecule SMILES: C(=O)Nc1c(non1)N
Rotational constants A, B, C (GHz): 3.30653, 1.40819, 1.00898
Dipole moment mu (Debye): 3.3942
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1069.0226
Zero-point vibrational energy (Hartree): 0.090657
Internal energy at 0 K (Hartree): -486.048887
Internal energy at 298.15 K (Hartree): -486.041473
Enthalpy at 298.15 K (Hartree): -486.040529
Free energy at 298.15 K (Hartree): -486.081141
Heat capacity at 298.15 K (cal/mol K): 27.479
Atomization energy at 0 K (kcal/mol): -1281.923703393
Atomization energy at 298.15 K (kcal/mol): -1288.824419866
Atomization enthalpy at 298.15 K (kcal/mol): -1295.935351854
Atomization free energy at 298.15 K (kcal/mol): -1191.53291447