Molecule SMILES: c1cc([nH]c1)C(=O)N
Rotational constants A, B, C (GHz): 5.03355, 1.58946, 1.22451
Dipole moment mu (Debye): 4.4118
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 924.9129
Zero-point vibrational energy (Hartree): 0.110032
Internal energy at 0 K (Hartree): -378.794101
Internal energy at 298.15 K (Hartree): -378.787223
Enthalpy at 298.15 K (Hartree): -378.786279
Free energy at 298.15 K (Hartree): -378.825238
Heat capacity at 298.15 K (cal/mol K): 26.182
Atomization energy at 0 K (kcal/mol): -1459.775441718
Atomization energy at 298.15 K (kcal/mol): -1467.902310777
Atomization enthalpy at 298.15 K (kcal/mol): -1475.606866279
Atomization free energy at 298.15 K (kcal/mol): -1365.312119385