Molecule SMILES: c1c(=O)[nH]c(nc1F)N
Rotational constants A, B, C (GHz): 2.00752, 1.85577, 0.96485
Dipole moment mu (Debye): 5.0001
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1090.7278
Zero-point vibrational energy (Hartree): 0.0908
Internal energy at 0 K (Hartree): -494.117743
Internal energy at 298.15 K (Hartree): -494.110462
Enthalpy at 298.15 K (Hartree): -494.109518
Free energy at 298.15 K (Hartree): -494.149476
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1377.175804539
Atomization energy at 298.15 K (kcal/mol): -1384.160607218
Atomization enthalpy at 298.15 K (kcal/mol): -1391.271539206
Atomization free energy at 298.15 K (kcal/mol): -1286.853414097