Molecule SMILES: Cn1c(nc(=O)cn1)F
Rotational constants A, B, C (GHz): 3.28215, 1.46442, 1.01914
Dipole moment mu (Debye): 5.6154
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1058.9886
Zero-point vibrational energy (Hartree): 0.089212
Internal energy at 0 K (Hartree): -494.057139
Internal energy at 298.15 K (Hartree): -494.049537
Enthalpy at 298.15 K (Hartree): -494.048593
Free energy at 298.15 K (Hartree): -494.090035
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1339.146249103
Atomization energy at 298.15 K (kcal/mol): -1345.929621393
Atomization enthalpy at 298.15 K (kcal/mol): -1353.040553381
Atomization free energy at 298.15 K (kcal/mol): -1249.553651628