Molecule SMILES: Cc1cccc(c1)F
Rotational constants A, B, C (GHz): 3.66283, 1.76422, 1.19956
Dipole moment mu (Debye): 1.4813
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 949.9891
Zero-point vibrational energy (Hartree): 0.119424
Internal energy at 0 K (Hartree): -370.705773
Internal energy at 298.15 K (Hartree): -370.698796
Enthalpy at 298.15 K (Hartree): -370.697852
Free energy at 298.15 K (Hartree): -370.737591
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1604.9973395521
Atomization energy at 298.15 K (kcal/mol): -1613.9518929821
Atomization enthalpy at 298.15 K (kcal/mol): -1622.249444489
Atomization free energy at 298.15 K (kcal/mol): -1504.9793075511