Molecule SMILES: c1c(cnc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 5.81857, 1.56227, 1.23159
Dipole moment mu (Debye): 4.7398
Isotropic polarizability alpha (Bohr^3): 56.22
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 852.1059
Zero-point vibrational energy (Hartree): 0.073433
Internal energy at 0 K (Hartree): -438.734862
Internal energy at 298.15 K (Hartree): -438.728878
Enthalpy at 298.15 K (Hartree): -438.727934
Free energy at 298.15 K (Hartree): -438.76522
Heat capacity at 298.15 K (cal/mol K): 22.351
Atomization energy at 0 K (kcal/mol): -1189.709373316
Atomization energy at 298.15 K (kcal/mol): -1195.73094968
Atomization enthalpy at 298.15 K (kcal/mol): -1201.656517167
Atomization free energy at 298.15 K (kcal/mol): -1114.644864209