Molecule SMILES: CC1=CNC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.36073, 1.73858, 1.00736
Dipole moment mu (Debye): 5.4365
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1110.1875
Zero-point vibrational energy (Hartree): 0.125348
Internal energy at 0 K (Hartree): -442.072522
Internal energy at 298.15 K (Hartree): -442.064517
Enthalpy at 298.15 K (Hartree): -442.063573
Free energy at 298.15 K (Hartree): -442.104824
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1633.736624243
Atomization energy at 298.15 K (kcal/mol): -1642.9340236561
Atomization enthalpy at 298.15 K (kcal/mol): -1651.823943659
Atomization free energy at 298.15 K (kcal/mol): -1524.278974355