Molecule SMILES: Cc1cc(=O)[nH]nc1C
Rotational constants A, B, C (GHz): 3.01496, 1.38427, 0.95994
Dipole moment mu (Debye): 4.0315
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1195.0328
Zero-point vibrational energy (Hartree): 0.136839
Internal energy at 0 K (Hartree): -418.066012
Internal energy at 298.15 K (Hartree): -418.057718
Enthalpy at 298.15 K (Hartree): -418.056774
Free energy at 298.15 K (Hartree): -418.098713
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1726.211370555
Atomization energy at 298.15 K (kcal/mol): -1736.1159726111
Atomization enthalpy at 298.15 K (kcal/mol): -1745.5988886191
Atomization free energy at 298.15 K (kcal/mol): -1610.231392121