Molecule SMILES: C#Cc1ccnc(c1)F
Rotational constants A, B, C (GHz): 3.62559, 1.18517, 0.8932
Dipole moment mu (Debye): 2.9205
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1176.0504
Zero-point vibrational energy (Hartree): 0.089546
Internal energy at 0 K (Hartree): -423.607659
Internal energy at 298.15 K (Hartree): -423.600582
Enthalpy at 298.15 K (Hartree): -423.599638
Free energy at 298.15 K (Hartree): -423.639332
Heat capacity at 298.15 K (cal/mol K): 27.056
Atomization energy at 0 K (kcal/mol): -1491.3203191481
Atomization energy at 298.15 K (kcal/mol): -1498.43501619
Atomization enthalpy at 298.15 K (kcal/mol): -1505.545948178
Atomization free energy at 298.15 K (kcal/mol): -1401.8325156761