Molecule SMILES: Cc1ccc(o1)C(=O)N
Rotational constants A, B, C (GHz): 3.90931, 1.1236, 0.87754
Dipole moment mu (Debye): 4.1016
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1273.1803
Zero-point vibrational energy (Hartree): 0.123995
Internal energy at 0 K (Hartree): -437.964788
Internal energy at 298.15 K (Hartree): -437.955837
Enthalpy at 298.15 K (Hartree): -437.954893
Free energy at 298.15 K (Hartree): -437.999155
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1674.9633380341
Atomization energy at 298.15 K (kcal/mol): -1683.567113933
Atomization enthalpy at 298.15 K (kcal/mol): -1692.4570339361
Atomization free energy at 298.15 K (kcal/mol): -1566.766353727