Molecule SMILES: Cc1c(cnnc1F)F
Rotational constants A, B, C (GHz): 2.3507, 1.79816, 1.02526
Dipole moment mu (Debye): 3.7063
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1031.8588
Zero-point vibrational energy (Hartree): 0.087777
Internal energy at 0 K (Hartree): -502.020289
Internal energy at 298.15 K (Hartree): -502.012776
Enthalpy at 298.15 K (Hartree): -502.011832
Free energy at 298.15 K (Hartree): -502.053
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1368.066883895
Atomization energy at 298.15 K (kcal/mol): -1374.906731995
Atomization enthalpy at 298.15 K (kcal/mol): -1382.0176639831
Atomization free energy at 298.15 K (kcal/mol): -1278.7535279251