Molecule SMILES: C#Cc1nccc(n1)F
Rotational constants A, B, C (GHz): 3.52285, 1.27768, 0.93762
Dipole moment mu (Debye): 1.6163
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1120.0542
Zero-point vibrational energy (Hartree): 0.077671
Internal energy at 0 K (Hartree): -439.655032
Internal energy at 298.15 K (Hartree): -439.648089
Enthalpy at 298.15 K (Hartree): -439.647145
Free energy at 298.15 K (Hartree): -439.686653
Heat capacity at 298.15 K (cal/mol K): 26.017
Atomization energy at 0 K (kcal/mol): -1372.443131661
Atomization energy at 298.15 K (kcal/mol): -1378.7527346561
Atomization enthalpy at 298.15 K (kcal/mol): -1385.270670639
Atomization free energy at 298.15 K (kcal/mol): -1289.300071688