Molecule SMILES: c1ccc(=O)cc(c1)N
Rotational constants A, B, C (GHz): 2.35216, 1.63922, 0.96669
Dipole moment mu (Debye): 5.45
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.146
Electronic spatial extent r2 (Bohr^2): 1156.8431
Zero-point vibrational energy (Hartree): 0.126861
Internal energy at 0 K (Hartree): -400.798771
Internal energy at 298.15 K (Hartree): -400.791088
Enthalpy at 298.15 K (Hartree): -400.790143
Free energy at 298.15 K (Hartree): -400.831014
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1707.462029144
Atomization energy at 298.15 K (kcal/mol): -1716.862113964
Atomization enthalpy at 298.15 K (kcal/mol): -1725.751406458
Atomization free energy at 298.15 K (kcal/mol): -1598.188239393