Molecule SMILES: Cc1cc([nH]n1)C(=O)N
Rotational constants A, B, C (GHz): 4.45759, 1.0203, 0.84572
Dipole moment mu (Debye): 2.7562
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1321.6707
Zero-point vibrational energy (Hartree): 0.125905
Internal energy at 0 K (Hartree): -434.130176
Internal energy at 298.15 K (Hartree): -434.121649
Enthalpy at 298.15 K (Hartree): -434.120705
Free energy at 298.15 K (Hartree): -434.163791
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1617.870686687
Atomization energy at 298.15 K (kcal/mol): -1626.739898893
Atomization enthalpy at 298.15 K (kcal/mol): -1635.629818896
Atomization free energy at 298.15 K (kcal/mol): -1508.841625446