Molecule SMILES: c1c[nH]cc(c1=O)F
Rotational constants A, B, C (GHz): 3.32382, 2.277, 1.35129
Dipole moment mu (Debye): 7.0692
Isotropic polarizability alpha (Bohr^3): 60.26
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 809.5297
Zero-point vibrational energy (Hartree): 0.085393
Internal energy at 0 K (Hartree): -422.672687
Internal energy at 298.15 K (Hartree): -422.666465
Enthalpy at 298.15 K (Hartree): -422.665521
Free energy at 298.15 K (Hartree): -422.703033
Heat capacity at 298.15 K (cal/mol K): 23.723
Atomization energy at 0 K (kcal/mol): -1299.298172585
Atomization energy at 298.15 K (kcal/mol): -1306.0595820601
Atomization enthalpy at 298.15 K (kcal/mol): -1312.578145552
Atomization free energy at 298.15 K (kcal/mol): -1217.848759403