Molecule SMILES: Cc1c[nH]cc(c1=O)F
Rotational constants A, B, C (GHz): 2.37599, 1.74279, 1.01156
Dipole moment mu (Debye): 6.7422
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1092.2333
Zero-point vibrational energy (Hartree): 0.112988
Internal energy at 0 K (Hartree): -461.969004
Internal energy at 298.15 K (Hartree): -461.961111
Enthalpy at 298.15 K (Hartree): -461.960167
Free energy at 298.15 K (Hartree): -462.001371
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1581.049086076
Atomization energy at 298.15 K (kcal/mol): -1589.4282137531
Atomization enthalpy at 298.15 K (kcal/mol): -1597.7251377511
Atomization free energy at 298.15 K (kcal/mol): -1478.369788406