Molecule SMILES: c1cc(=O)occ1F
Rotational constants A, B, C (GHz): 5.68505, 1.55054, 1.21827
Dipole moment mu (Debye): 3.1891
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 861.3201
Zero-point vibrational energy (Hartree): 0.072064
Internal energy at 0 K (Hartree): -442.549352
Internal energy at 298.15 K (Hartree): -442.543333
Enthalpy at 298.15 K (Hartree): -442.542389
Free energy at 298.15 K (Hartree): -442.579677
Heat capacity at 298.15 K (cal/mol K): 22.615
Atomization energy at 0 K (kcal/mol): -1234.1752885651
Atomization energy at 298.15 K (kcal/mol): -1240.175529623
Atomization enthalpy at 298.15 K (kcal/mol): -1246.10109711
Atomization free energy at 298.15 K (kcal/mol): -1159.450261827