Molecule SMILES: Cc1cc([nH]c(=O)n1)N
Rotational constants A, B, C (GHz): 2.02986, 1.80827, 0.96268
Dipole moment mu (Debye): 7.3584
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1172.9628
Zero-point vibrational energy (Hartree): 0.125503
Internal energy at 0 K (Hartree): -434.151277
Internal energy at 298.15 K (Hartree): -434.142847
Enthalpy at 298.15 K (Hartree): -434.141902
Free energy at 298.15 K (Hartree): -434.184511
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1631.111754096
Atomization energy at 298.15 K (kcal/mol): -1640.041834675
Atomization enthalpy at 298.15 K (kcal/mol): -1648.931127169
Atomization free energy at 298.15 K (kcal/mol): -1521.843611926