Molecule SMILES: c1c(cc(=O)oc1O)F
Rotational constants A, B, C (GHz): 2.06355, 1.76053, 0.95002
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1085.9103
Zero-point vibrational energy (Hartree): 0.076527
Internal energy at 0 K (Hartree): -517.795531
Internal energy at 298.15 K (Hartree): -517.788433
Enthalpy at 298.15 K (Hartree): -517.787488
Free energy at 298.15 K (Hartree): -517.827226
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1348.1309229651
Atomization energy at 298.15 K (kcal/mol): -1354.3426345561
Atomization enthalpy at 298.15 K (kcal/mol): -1360.8599430301
Atomization free energy at 298.15 K (kcal/mol): -1264.8824414801