Molecule SMILES: Cc1cc(nc(=O)[nH]1)C
Rotational constants A, B, C (GHz): 2.01442, 1.76929, 0.9531
Dipole moment mu (Debye): 6.221
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1212.4109
Zero-point vibrational energy (Hartree): 0.1364
Internal energy at 0 K (Hartree): -418.097102
Internal energy at 298.15 K (Hartree): -418.088468
Enthalpy at 298.15 K (Hartree): -418.087524
Free energy at 298.15 K (Hartree): -418.130754
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1745.7206253651
Atomization energy at 298.15 K (kcal/mol): -1755.411874361
Atomization enthalpy at 298.15 K (kcal/mol): -1764.894790369
Atomization free energy at 298.15 K (kcal/mol): -1630.3374079901