Molecule SMILES: CC1=CNC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.02133, 1.34828, 0.93767
Dipole moment mu (Debye): 3.5614
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1191.0195
Zero-point vibrational energy (Hartree): 0.125325
Internal energy at 0 K (Hartree): -442.082082
Internal energy at 298.15 K (Hartree): -442.074151
Enthalpy at 298.15 K (Hartree): -442.073207
Free energy at 298.15 K (Hartree): -442.114486
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1639.735610283
Atomization energy at 298.15 K (kcal/mol): -1648.979445362
Atomization enthalpy at 298.15 K (kcal/mol): -1657.869365365
Atomization free energy at 298.15 K (kcal/mol): -1530.341966313