Molecule SMILES: Cc1cnc(nc1F)F
Rotational constants A, B, C (GHz): 3.20304, 1.37571, 0.96813
Dipole moment mu (Debye): 3.5414
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1092.53
Zero-point vibrational energy (Hartree): 0.088866
Internal energy at 0 K (Hartree): -502.069663
Internal energy at 298.15 K (Hartree): -502.062371
Enthalpy at 298.15 K (Hartree): -502.061427
Free energy at 298.15 K (Hartree): -502.101878
Heat capacity at 298.15 K (cal/mol K): 26.462
Atomization energy at 0 K (kcal/mol): -1399.049513261
Atomization energy at 298.15 K (kcal/mol): -1406.02804085
Atomization enthalpy at 298.15 K (kcal/mol): -1413.1389728381
Atomization free energy at 298.15 K (kcal/mol): -1309.424912827