Molecule SMILES: c1c(ncnn1)F
Rotational constants A, B, C (GHz): 6.38896, 2.76732, 1.93095
Dipole moment mu (Debye): 1.3461
Isotropic polarizability alpha (Bohr^3): 45.92
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 567.2133
Zero-point vibrational energy (Hartree): 0.056441
Internal energy at 0 K (Hartree): -379.52703
Internal energy at 298.15 K (Hartree): -379.522219
Enthalpy at 298.15 K (Hartree): -379.521275
Free energy at 298.15 K (Hartree): -379.555739
Heat capacity at 298.15 K (cal/mol K): 17.226
Atomization energy at 0 K (kcal/mol): -951.212655195
Atomization energy at 298.15 K (kcal/mol): -956.192566619
Atomization enthalpy at 298.15 K (kcal/mol): -960.932769605
Atomization free energy at 298.15 K (kcal/mol): -890.873899791