Molecule SMILES: C#Cc1ccc(nc1)F
Rotational constants A, B, C (GHz): 5.87789, 0.99377, 0.85005
Dipole moment mu (Debye): 2.5918
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1224.9037
Zero-point vibrational energy (Hartree): 0.089518
Internal energy at 0 K (Hartree): -423.608376
Internal energy at 298.15 K (Hartree): -423.601268
Enthalpy at 298.15 K (Hartree): -423.600324
Free energy at 298.15 K (Hartree): -423.640054
Heat capacity at 298.15 K (cal/mol K): 27.12
Atomization energy at 0 K (kcal/mol): -1491.770243101
Atomization energy at 298.15 K (kcal/mol): -1498.8654873641
Atomization enthalpy at 298.15 K (kcal/mol): -1505.976419352
Atomization free energy at 298.15 K (kcal/mol): -1402.285577174