Molecule SMILES: C#Cc1c(cncn1)F
Rotational constants A, B, C (GHz): 3.06036, 1.55136, 1.02949
Dipole moment mu (Debye): 1.3149
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1037.3175
Zero-point vibrational energy (Hartree): 0.07765
Internal energy at 0 K (Hartree): -439.643601
Internal energy at 298.15 K (Hartree): -439.636591
Enthalpy at 298.15 K (Hartree): -439.635647
Free energy at 298.15 K (Hartree): -439.675258
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1365.270076282
Atomization energy at 298.15 K (kcal/mol): -1371.537636174
Atomization enthalpy at 298.15 K (kcal/mol): -1378.055572157
Atomization free energy at 298.15 K (kcal/mol): -1282.149606633