Molecule SMILES: Cc1ccc(c(=O)o1)N
Rotational constants A, B, C (GHz): 3.2291, 1.39688, 0.98182
Dipole moment mu (Debye): 3.6924
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1162.0434
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -437.960474
Internal energy at 298.15 K (Hartree): -437.952318
Enthalpy at 298.15 K (Hartree): -437.951374
Free energy at 298.15 K (Hartree): -437.992913
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1672.256264208
Atomization energy at 298.15 K (kcal/mol): -1681.3589097621
Atomization enthalpy at 298.15 K (kcal/mol): -1690.248829765
Atomization free energy at 298.15 K (kcal/mol): -1562.849442549