Molecule SMILES: C#Cc1cc(cnc1)F
Rotational constants A, B, C (GHz): 3.52219, 1.18866, 0.88873
Dipole moment mu (Debye): 1.6337
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1180.966
Zero-point vibrational energy (Hartree): 0.089364
Internal energy at 0 K (Hartree): -423.598075
Internal energy at 298.15 K (Hartree): -423.590949
Enthalpy at 298.15 K (Hartree): -423.590005
Free energy at 298.15 K (Hartree): -423.629772
Heat capacity at 298.15 K (cal/mol K): 27.226
Atomization energy at 0 K (kcal/mol): -1485.306272892
Atomization energy at 298.15 K (kcal/mol): -1492.3902219931
Atomization enthalpy at 298.15 K (kcal/mol): -1499.501153981
Atomization free energy at 298.15 K (kcal/mol): -1395.8335296361