Molecule SMILES: C#Cc1cc(ncn1)F
Rotational constants A, B, C (GHz): 3.778, 1.2051, 0.91366
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1139.5559
Zero-point vibrational energy (Hartree): 0.077842
Internal energy at 0 K (Hartree): -439.656686
Internal energy at 298.15 K (Hartree): -439.649739
Enthalpy at 298.15 K (Hartree): -439.648795
Free energy at 298.15 K (Hartree): -439.688333
Heat capacity at 298.15 K (cal/mol K): 25.959
Atomization energy at 0 K (kcal/mol): -1373.481031547
Atomization energy at 298.15 K (kcal/mol): -1379.7881245061
Atomization enthalpy at 298.15 K (kcal/mol): -1386.306060489
Atomization free energy at 298.15 K (kcal/mol): -1290.354286808