Molecule SMILES: c1cncnc1F
Rotational constants A, B, C (GHz): 6.25917, 2.72039, 1.89624
Dipole moment mu (Debye): 1.9091
Isotropic polarizability alpha (Bohr^3): 49.34
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 587.8896
Zero-point vibrational energy (Hartree): 0.069165
Internal energy at 0 K (Hartree): -363.517297
Internal energy at 298.15 K (Hartree): -363.512453
Enthalpy at 298.15 K (Hartree): -363.511509
Free energy at 298.15 K (Hartree): -363.545987
Heat capacity at 298.15 K (cal/mol K): 17.794
Atomization energy at 0 K (kcal/mol): -1093.709281442
Atomization energy at 298.15 K (kcal/mol): -1099.557665322
Atomization enthalpy at 298.15 K (kcal/mol): -1104.890864313
Atomization free energy at 298.15 K (kcal/mol): -1026.9812294