Molecule SMILES: c1c(c(=O)[nH]nc1N)F
Rotational constants A, B, C (GHz): 3.10572, 1.40316, 0.96762
Dipole moment mu (Debye): 4.7812
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1095.6683
Zero-point vibrational energy (Hartree): 0.090566
Internal energy at 0 K (Hartree): -494.065632
Internal energy at 298.15 K (Hartree): -494.058298
Enthalpy at 298.15 K (Hartree): -494.057354
Free energy at 298.15 K (Hartree): -494.097385
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1344.47568304
Atomization energy at 298.15 K (kcal/mol): -1351.427227742
Atomization enthalpy at 298.15 K (kcal/mol): -1358.53815973
Atomization free energy at 298.15 K (kcal/mol): -1254.165842778