Molecule SMILES: c1c(c(=O)nc(o1)O)F
Rotational constants A, B, C (GHz): 3.2887, 1.42899, 0.99615
Dipole moment mu (Debye): 4.058
Isotropic polarizability alpha (Bohr^3): 55.64
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1032.5349
Zero-point vibrational energy (Hartree): 0.065904
Internal energy at 0 K (Hartree): -533.831511
Internal energy at 298.15 K (Hartree): -533.82469
Enthalpy at 298.15 K (Hartree): -533.823746
Free energy at 298.15 K (Hartree): -533.863111
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1222.104525441
Atomization energy at 298.15 K (kcal/mol): -1227.600876772
Atomization enthalpy at 298.15 K (kcal/mol): -1233.52581675
Atomization free energy at 298.15 K (kcal/mol): -1145.173804568