Molecule SMILES: C#Cc1cccc(n1)F
Rotational constants A, B, C (GHz): 3.39902, 1.25458, 0.91635
Dipole moment mu (Debye): 2.9837
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1156.4852
Zero-point vibrational energy (Hartree): 0.089411
Internal energy at 0 K (Hartree): -423.606562
Internal energy at 298.15 K (Hartree): -423.59949
Enthalpy at 298.15 K (Hartree): -423.598546
Free energy at 298.15 K (Hartree): -423.638216
Heat capacity at 298.15 K (cal/mol K): 27.094
Atomization energy at 0 K (kcal/mol): -1490.631941775
Atomization energy at 298.15 K (kcal/mol): -1497.7497763621
Atomization enthalpy at 298.15 K (kcal/mol): -1504.86070835
Atomization free energy at 298.15 K (kcal/mol): -1401.132215632