Molecule SMILES: Cn1c(=O)cc(cn1)F
Rotational constants A, B, C (GHz): 3.34812, 1.35425, 0.97005
Dipole moment mu (Debye): 2.0942
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1107.9926
Zero-point vibrational energy (Hartree): 0.10099
Internal energy at 0 K (Hartree): -478.00859
Internal energy at 298.15 K (Hartree): -478.001036
Enthalpy at 298.15 K (Hartree): -478.000092
Free energy at 298.15 K (Hartree): -478.040914
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1457.285486006
Atomization energy at 298.15 K (kcal/mol): -1464.988158981
Atomization enthalpy at 298.15 K (kcal/mol): -1472.692086974
Atomization free energy at 298.15 K (kcal/mol): -1360.956579416