Molecule SMILES: Cc1cc([nH]c1)C(=O)C
Rotational constants A, B, C (GHz): 4.11791, 1.01719, 0.82407
Dipole moment mu (Debye): 4.2253
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1389.8137
Zero-point vibrational energy (Hartree): 0.147194
Internal energy at 0 K (Hartree): -402.021248
Internal energy at 298.15 K (Hartree): -402.012032
Enthalpy at 298.15 K (Hartree): -402.011088
Free energy at 298.15 K (Hartree): -402.055748
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1846.7257290231
Atomization energy at 298.15 K (kcal/mol): -1856.940948034
Atomization enthalpy at 298.15 K (kcal/mol): -1867.016860047
Atomization free energy at 298.15 K (kcal/mol): -1725.497265313