Molecule SMILES: Cc1ccc(c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.19982, 1.35903, 0.96039
Dipole moment mu (Debye): 3.0471
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1194.6149
Zero-point vibrational energy (Hartree): 0.13811
Internal energy at 0 K (Hartree): -418.095503
Internal energy at 298.15 K (Hartree): -418.087278
Enthalpy at 298.15 K (Hartree): -418.086334
Free energy at 298.15 K (Hartree): -418.127929
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1744.7172384741
Atomization energy at 298.15 K (kcal/mol): -1754.6651386511
Atomization enthalpy at 298.15 K (kcal/mol): -1764.1480546591
Atomization free energy at 298.15 K (kcal/mol): -1628.564695065