Molecule SMILES: C#Cc1cccnc1F
Rotational constants A, B, C (GHz): 3.04518, 1.5308, 1.0187
Dipole moment mu (Debye): 2.8461
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1064.2831
Zero-point vibrational energy (Hartree): 0.089602
Internal energy at 0 K (Hartree): -423.60756
Internal energy at 298.15 K (Hartree): -423.600465
Enthalpy at 298.15 K (Hartree): -423.599521
Free energy at 298.15 K (Hartree): -423.639195
Heat capacity at 298.15 K (cal/mol K): 27.055
Atomization energy at 0 K (kcal/mol): -1491.258195757
Atomization energy at 298.15 K (kcal/mol): -1498.361597637
Atomization enthalpy at 298.15 K (kcal/mol): -1505.472529625
Atomization free energy at 298.15 K (kcal/mol): -1401.746546943