Molecule SMILES: c1c(=O)nc(oc1F)F
Rotational constants A, B, C (GHz): 2.03507, 1.87283, 0.97529
Dipole moment mu (Debye): 3.6334
Isotropic polarizability alpha (Bohr^3): 51.65
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1024.572
Zero-point vibrational energy (Hartree): 0.053016
Internal energy at 0 K (Hartree): -557.8554
Internal energy at 298.15 K (Hartree): -557.848826
Enthalpy at 298.15 K (Hartree): -557.847882
Free energy at 298.15 K (Hartree): -557.886986
Heat capacity at 298.15 K (cal/mol K): 23.812
Atomization energy at 0 K (kcal/mol): -1140.5352580401
Atomization energy at 298.15 K (kcal/mol): -1145.2980513501
Atomization enthalpy at 298.15 K (kcal/mol): -1150.6299953231
Atomization free energy at 298.15 K (kcal/mol): -1070.368456678