Molecule SMILES: C#Cc1ccccc1F
Rotational constants A, B, C (GHz): 2.95209, 1.50113, 0.99511
Dipole moment mu (Debye): 1.4859
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1099.8901
Zero-point vibrational energy (Hartree): 0.101056
Internal energy at 0 K (Hartree): -407.553046
Internal energy at 298.15 K (Hartree): -407.545763
Enthalpy at 298.15 K (Hartree): -407.544819
Free energy at 298.15 K (Hartree): -407.584756
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1605.654341475
Atomization energy at 298.15 K (kcal/mol): -1613.5289519161
Atomization enthalpy at 298.15 K (kcal/mol): -1621.232879909
Atomization free energy at 298.15 K (kcal/mol): -1509.8123818691