Molecule SMILES: CNc1ncnc(n1)F
Rotational constants A, B, C (GHz): 4.04535, 1.17677, 0.91681
Dipole moment mu (Debye): 3.8442
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1180.0059
Zero-point vibrational energy (Hartree): 0.102716
Internal energy at 0 K (Hartree): -474.225747
Internal energy at 298.15 K (Hartree): -474.217914
Enthalpy at 298.15 K (Hartree): -474.21697
Free energy at 298.15 K (Hartree): -474.259629
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1432.67834808
Atomization energy at 298.15 K (kcal/mol): -1440.205318535
Atomization enthalpy at 298.15 K (kcal/mol): -1447.909246528
Atomization free energy at 298.15 K (kcal/mol): -1336.966910346