Molecule SMILES: Cc1cccc(=O)nc1
Rotational constants A, B, C (GHz): 3.12316, 1.37858, 1.0476
Dipole moment mu (Debye): 5.1251
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1136.4961
Zero-point vibrational energy (Hartree): 0.125035
Internal energy at 0 K (Hartree): -400.793148
Internal energy at 298.15 K (Hartree): -400.7853
Enthalpy at 298.15 K (Hartree): -400.784355
Free energy at 298.15 K (Hartree): -400.82568
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1703.933546037
Atomization energy at 298.15 K (kcal/mol): -1713.2300918721
Atomization enthalpy at 298.15 K (kcal/mol): -1722.119384366
Atomization free energy at 298.15 K (kcal/mol): -1594.841106387