Molecule SMILES: c1ccc(cc1)C(=O)N
Rotational constants A, B, C (GHz): 3.82641, 1.2176, 0.93445
Dipole moment mu (Debye): 3.3886
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1194.7745
Zero-point vibrational energy (Hartree): 0.127468
Internal energy at 0 K (Hartree): -400.854736
Internal energy at 298.15 K (Hartree): -400.847246
Enthalpy at 298.15 K (Hartree): -400.846302
Free energy at 298.15 K (Hartree): -400.886953
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1742.580570329
Atomization energy at 298.15 K (kcal/mol): -1752.101764386
Atomization enthalpy at 298.15 K (kcal/mol): -1760.991684389
Atomization free energy at 298.15 K (kcal/mol): -1633.290465344