Molecule SMILES: C#Cc1cnc(cn1)F
Rotational constants A, B, C (GHz): 6.05993, 1.01959, 0.87275
Dipole moment mu (Debye): 1.1648
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1185.006
Zero-point vibrational energy (Hartree): 0.077478
Internal energy at 0 K (Hartree): -439.648007
Internal energy at 298.15 K (Hartree): -439.641033
Enthalpy at 298.15 K (Hartree): -439.640089
Free energy at 298.15 K (Hartree): -439.679651
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1368.034880936
Atomization energy at 298.15 K (kcal/mol): -1374.325031152
Atomization enthalpy at 298.15 K (kcal/mol): -1380.842967135
Atomization free energy at 298.15 K (kcal/mol): -1284.90625367