Molecule SMILES: C#Cc1ncc(nn1)F
Rotational constants A, B, C (GHz): 6.17722, 1.04834, 0.89624
Dipole moment mu (Debye): 2.281
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1146.7554
Zero-point vibrational energy (Hartree): 0.064791
Internal energy at 0 K (Hartree): -455.65915
Internal energy at 298.15 K (Hartree): -455.652228
Enthalpy at 298.15 K (Hartree): -455.651284
Free energy at 298.15 K (Hartree): -455.690818
Heat capacity at 298.15 K (cal/mol K): 25.523
Atomization energy at 0 K (kcal/mol): -1226.423042379
Atomization energy at 298.15 K (kcal/mol): -1231.85664281
Atomization enthalpy at 298.15 K (kcal/mol): -1237.781582788
Atomization free energy at 298.15 K (kcal/mol): -1149.686849296