Molecule SMILES: c1cc(oc(=O)c1F)F
Rotational constants A, B, C (GHz): 3.233, 1.36655, 0.96054
Dipole moment mu (Debye): 4.2117
Isotropic polarizability alpha (Bohr^3): 58.22
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1049.5894
Zero-point vibrational energy (Hartree): 0.064239
Internal energy at 0 K (Hartree): -541.800454
Internal energy at 298.15 K (Hartree): -541.793667
Enthalpy at 298.15 K (Hartree): -541.792723
Free energy at 298.15 K (Hartree): -541.832002
Heat capacity at 298.15 K (cal/mol K): 25.26
Atomization energy at 0 K (kcal/mol): -1254.66031987
Atomization energy at 298.15 K (kcal/mol): -1260.1786340161
Atomization enthalpy at 298.15 K (kcal/mol): -1266.1035739941
Atomization free energy at 298.15 K (kcal/mol): -1178.0922991991