Molecule SMILES: c1cc(c(cc1O)F)F
Rotational constants A, B, C (GHz): 3.0901, 1.30601, 0.91802
Dipole moment mu (Debye): 2.0461
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1125.1865
Zero-point vibrational energy (Hartree): 0.088333
Internal energy at 0 K (Hartree): -505.872938
Internal energy at 298.15 K (Hartree): -505.865772
Enthalpy at 298.15 K (Hartree): -505.864828
Free energy at 298.15 K (Hartree): -505.904501
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1436.4779150751
Atomization energy at 298.15 K (kcal/mol): -1443.536136307
Atomization enthalpy at 298.15 K (kcal/mol): -1450.647068295
Atomization free energy at 298.15 K (kcal/mol): -1346.8043689391