Molecule SMILES: Cc1c(cnnc1F)F
Rotational constants A, B, C (GHz): 2.35058, 1.79805, 1.02521
Dipole moment mu (Debye): 3.7069
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1031.9085
Zero-point vibrational energy (Hartree): 0.08778
Internal energy at 0 K (Hartree): -502.020286
Internal energy at 298.15 K (Hartree): -502.01278
Enthalpy at 298.15 K (Hartree): -502.011835
Free energy at 298.15 K (Hartree): -502.052955
Heat capacity at 298.15 K (cal/mol K): 27.052
Atomization energy at 0 K (kcal/mol): -1368.065001368
Atomization energy at 298.15 K (kcal/mol): -1374.9092420311
Atomization enthalpy at 298.15 K (kcal/mol): -1382.0195465101
Atomization free energy at 298.15 K (kcal/mol): -1278.7252900201