Molecule SMILES: Cc1c(ccc(=O)o1)F
Rotational constants A, B, C (GHz): 2.97887, 1.41944, 0.96712
Dipole moment mu (Debye): 3.2776
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1114.9179
Zero-point vibrational energy (Hartree): 0.099511
Internal energy at 0 K (Hartree): -481.850899
Internal energy at 298.15 K (Hartree): -481.843168
Enthalpy at 298.15 K (Hartree): -481.842224
Free energy at 298.15 K (Hartree): -481.883345
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1519.2080741261
Atomization energy at 298.15 K (kcal/mol): -1526.8003055171
Atomization enthalpy at 298.15 K (kcal/mol): -1534.50423351
Atomization free energy at 298.15 K (kcal/mol): -1423.3159138001