Molecule SMILES: C#Cc1ccncc1F
Rotational constants A, B, C (GHz): 3.03369, 1.49922, 1.00337
Dipole moment mu (Debye): 1.8521
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1073.7779
Zero-point vibrational energy (Hartree): 0.089484
Internal energy at 0 K (Hartree): -423.597191
Internal energy at 298.15 K (Hartree): -423.590063
Enthalpy at 298.15 K (Hartree): -423.589118
Free energy at 298.15 K (Hartree): -423.62886
Heat capacity at 298.15 K (cal/mol K): 27.113
Atomization energy at 0 K (kcal/mol): -1484.751554936
Atomization energy at 298.15 K (kcal/mol): -1491.834249019
Atomization enthalpy at 298.15 K (kcal/mol): -1498.944553498
Atomization free energy at 298.15 K (kcal/mol): -1395.261241428