Molecule SMILES: Cc1c(=O)oc(cn1)F
Rotational constants A, B, C (GHz): 3.24439, 1.4017, 0.98472
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1088.7131
Zero-point vibrational energy (Hartree): 0.087732
Internal energy at 0 K (Hartree): -497.90036
Internal energy at 298.15 K (Hartree): -497.892829
Enthalpy at 298.15 K (Hartree): -497.891884
Free energy at 298.15 K (Hartree): -497.932687
Heat capacity at 298.15 K (cal/mol K): 27.519
Atomization energy at 0 K (kcal/mol): -1401.641125431
Atomization energy at 298.15 K (kcal/mol): -1408.4696783691
Atomization enthalpy at 298.15 K (kcal/mol): -1415.5799828481
Atomization free energy at 298.15 K (kcal/mol): -1312.051665501