Molecule SMILES: CNc1ncc(nn1)F
Rotational constants A, B, C (GHz): 5.09499, 1.05085, 0.87599
Dipole moment mu (Debye): 3.4832
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1225.6305
Zero-point vibrational energy (Hartree): 0.100836
Internal energy at 0 K (Hartree): -474.165672
Internal energy at 298.15 K (Hartree): -474.157621
Enthalpy at 298.15 K (Hartree): -474.156677
Free energy at 298.15 K (Hartree): -474.199348
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1394.980744905
Atomization energy at 298.15 K (kcal/mol): -1402.370918398
Atomization enthalpy at 298.15 K (kcal/mol): -1410.074846391
Atomization free energy at 298.15 K (kcal/mol): -1299.140040317