Molecule SMILES: C#Cc1cnc(nc1)F
Rotational constants A, B, C (GHz): 6.10213, 1.01756, 0.87213
Dipole moment mu (Debye): 3.1747
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1185.3633
Zero-point vibrational energy (Hartree): 0.077925
Internal energy at 0 K (Hartree): -439.66042
Internal energy at 298.15 K (Hartree): -439.653459
Enthalpy at 298.15 K (Hartree): -439.652515
Free energy at 298.15 K (Hartree): -439.692076
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1375.824150153
Atomization energy at 298.15 K (kcal/mol): -1382.1224579861
Atomization enthalpy at 298.15 K (kcal/mol): -1388.640393969
Atomization free energy at 298.15 K (kcal/mol): -1292.703052995