Molecule SMILES: c1cc(=O)oc(c1)F
Rotational constants A, B, C (GHz): 3.73764, 2.0143, 1.3089
Dipole moment mu (Debye): 4.0865
Isotropic polarizability alpha (Bohr^3): 57.01
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 818.0648
Zero-point vibrational energy (Hartree): 0.072162
Internal energy at 0 K (Hartree): -442.563622
Internal energy at 298.15 K (Hartree): -442.557619
Enthalpy at 298.15 K (Hartree): -442.556675
Free energy at 298.15 K (Hartree): -442.593941
Heat capacity at 298.15 K (cal/mol K): 22.502
Atomization energy at 0 K (kcal/mol): -1243.1298419951
Atomization energy at 298.15 K (kcal/mol): -1249.1401231971
Atomization enthalpy at 298.15 K (kcal/mol): -1255.065690684
Atomization free energy at 298.15 K (kcal/mol): -1168.401050203