Molecule SMILES: Cn1cc(cnc1=O)F
Rotational constants A, B, C (GHz): 3.26298, 1.37381, 0.9726
Dipole moment mu (Debye): 4.6923
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1102.3346
Zero-point vibrational energy (Hartree): 0.101088
Internal energy at 0 K (Hartree): -478.022436
Internal energy at 298.15 K (Hartree): -478.014847
Enthalpy at 298.15 K (Hartree): -478.013903
Free energy at 298.15 K (Hartree): -478.054892
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1465.9739756201
Atomization energy at 298.15 K (kcal/mol): -1473.65468578
Atomization enthalpy at 298.15 K (kcal/mol): -1481.3586137731
Atomization free energy at 298.15 K (kcal/mol): -1369.727900218