Molecule SMILES: c1c(cc(oc1=O)F)F
Rotational constants A, B, C (GHz): 2.02191, 1.74914, 0.93783
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 57.77
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1070.2649
Zero-point vibrational energy (Hartree): 0.06404
Internal energy at 0 K (Hartree): -541.810654
Internal energy at 298.15 K (Hartree): -541.803841
Enthalpy at 298.15 K (Hartree): -541.802897
Free energy at 298.15 K (Hartree): -541.84226
Heat capacity at 298.15 K (cal/mol K): 25.441
Atomization energy at 0 K (kcal/mol): -1261.0609116701
Atomization energy at 298.15 K (kcal/mol): -1266.5629105821
Atomization enthalpy at 298.15 K (kcal/mol): -1272.4878505601
Atomization free energy at 298.15 K (kcal/mol): -1184.5292865211