Molecule SMILES: c1ccc(=O)nc(c1)N
Rotational constants A, B, C (GHz): 2.39882, 1.74911, 1.07265
Dipole moment mu (Debye): 5.9096
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1073.5223
Zero-point vibrational energy (Hartree): 0.114794
Internal energy at 0 K (Hartree): -416.859533
Internal energy at 298.15 K (Hartree): -416.851996
Enthalpy at 298.15 K (Hartree): -416.851052
Free energy at 298.15 K (Hartree): -416.891565
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1596.986559658
Atomization energy at 298.15 K (kcal/mol): -1605.589080539
Atomization enthalpy at 298.15 K (kcal/mol): -1613.886004537
Atomization free energy at 298.15 K (kcal/mol): -1493.957739475