Molecule SMILES: Cc1c[nH]c(=O)cc1F
Rotational constants A, B, C (GHz): 3.11033, 1.34361, 0.94375
Dipole moment mu (Debye): 4.3368
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1157.0656
Zero-point vibrational energy (Hartree): 0.113168
Internal energy at 0 K (Hartree): -461.991394
Internal energy at 298.15 K (Hartree): -461.983667
Enthalpy at 298.15 K (Hartree): -461.982723
Free energy at 298.15 K (Hartree): -462.023676
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1595.0990125861
Atomization energy at 298.15 K (kcal/mol): -1603.5823067571
Atomization enthalpy at 298.15 K (kcal/mol): -1611.8792307551
Atomization free energy at 298.15 K (kcal/mol): -1492.366376651