Molecule SMILES: Cn1c(=O)nc(cn1)F
Rotational constants A, B, C (GHz): 3.39724, 1.42136, 1.00839
Dipole moment mu (Debye): 3.8979
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1061.9213
Zero-point vibrational energy (Hartree): 0.089255
Internal energy at 0 K (Hartree): -494.066373
Internal energy at 298.15 K (Hartree): -494.058966
Enthalpy at 298.15 K (Hartree): -494.058022
Free energy at 298.15 K (Hartree): -494.098706
Heat capacity at 298.15 K (cal/mol K): 26.742
Atomization energy at 0 K (kcal/mol): -1344.940667209
Atomization energy at 298.15 K (kcal/mol): -1351.846403754
Atomization enthalpy at 298.15 K (kcal/mol): -1358.957335742
Atomization free energy at 298.15 K (kcal/mol): -1254.994782167