Molecule SMILES: c1cc(c(=O)oc1)F
Rotational constants A, B, C (GHz): 3.34998, 2.37529, 1.38983
Dipole moment mu (Debye): 4.7724
Isotropic polarizability alpha (Bohr^3): 56.72
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 781.3
Zero-point vibrational energy (Hartree): 0.072341
Internal energy at 0 K (Hartree): -442.55187
Internal energy at 298.15 K (Hartree): -442.545877
Enthalpy at 298.15 K (Hartree): -442.544933
Free energy at 298.15 K (Hartree): -442.582136
Heat capacity at 298.15 K (cal/mol K): 22.435
Atomization energy at 0 K (kcal/mol): -1235.7553562271
Atomization energy at 298.15 K (kcal/mol): -1241.7719125191
Atomization enthalpy at 298.15 K (kcal/mol): -1247.697480006
Atomization free energy at 298.15 K (kcal/mol): -1160.993306458