Molecule SMILES: CC(=O)n1cccc1N
Rotational constants A, B, C (GHz): 2.69857, 1.63961, 1.02839
Dipole moment mu (Debye): 1.3904
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1120.6968
Zero-point vibrational energy (Hartree): 0.136633
Internal energy at 0 K (Hartree): -418.073287
Internal energy at 298.15 K (Hartree): -418.064871
Enthalpy at 298.15 K (Hartree): -418.063927
Free energy at 298.15 K (Hartree): -418.106151
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1730.77649853
Atomization energy at 298.15 K (kcal/mol): -1740.6045444881
Atomization enthalpy at 298.15 K (kcal/mol): -1750.087460496
Atomization free energy at 298.15 K (kcal/mol): -1614.898804063