Molecule SMILES: Cc1ccc([nH]1)C(=O)N
Rotational constants A, B, C (GHz): 3.94975, 1.06592, 0.8527
Dipole moment mu (Debye): 4.7583
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1322.5255
Zero-point vibrational energy (Hartree): 0.137434
Internal energy at 0 K (Hartree): -418.090558
Internal energy at 298.15 K (Hartree): -418.081889
Enthalpy at 298.15 K (Hartree): -418.080945
Free energy at 298.15 K (Hartree): -418.124172
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1741.614206469
Atomization energy at 298.15 K (kcal/mol): -1751.2834926501
Atomization enthalpy at 298.15 K (kcal/mol): -1760.766408658
Atomization free energy at 298.15 K (kcal/mol): -1626.207143752