Molecule SMILES: Cc1cc(=O)nc(o1)F
Rotational constants A, B, C (GHz): 2.02541, 1.85725, 0.97471
Dipole moment mu (Debye): 5.5986
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1101.5951
Zero-point vibrational energy (Hartree): 0.088439
Internal energy at 0 K (Hartree): -497.910072
Internal energy at 298.15 K (Hartree): -497.902594
Enthalpy at 298.15 K (Hartree): -497.90165
Free energy at 298.15 K (Hartree): -497.942455
Heat capacity at 298.15 K (cal/mol K): 27.095
Atomization energy at 0 K (kcal/mol): -1407.7354928391
Atomization energy at 298.15 K (kcal/mol): -1414.597303754
Atomization enthalpy at 298.15 K (kcal/mol): -1421.708235742
Atomization free energy at 298.15 K (kcal/mol): -1318.1811734131