Molecule SMILES: C#Cc1cc(ccn1)F
Rotational constants A, B, C (GHz): 3.5221, 1.20325, 0.89686
Dipole moment mu (Debye): 0.9337
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1173.3263
Zero-point vibrational energy (Hartree): 0.089335
Internal energy at 0 K (Hartree): -423.599335
Internal energy at 298.15 K (Hartree): -423.592238
Enthalpy at 298.15 K (Hartree): -423.591294
Free energy at 298.15 K (Hartree): -423.631013
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1486.096934232
Atomization energy at 298.15 K (kcal/mol): -1493.1990810941
Atomization enthalpy at 298.15 K (kcal/mol): -1500.310013082
Atomization free energy at 298.15 K (kcal/mol): -1396.612268305