Molecule SMILES: Cc1c(nc(o1)C)C#C
Rotational constants A, B, C (GHz): 2.96129, 1.29115, 0.90931
Dipole moment mu (Debye): 2.1235
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1255.2102
Zero-point vibrational energy (Hartree): 0.122423
Internal energy at 0 K (Hartree): -400.772641
Internal energy at 298.15 K (Hartree): -400.763638
Enthalpy at 298.15 K (Hartree): -400.762693
Free energy at 298.15 K (Hartree): -400.806439
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1691.0652189741
Atomization energy at 298.15 K (kcal/mol): -1699.6369919141
Atomization enthalpy at 298.15 K (kcal/mol): -1708.526284408
Atomization free energy at 298.15 K (kcal/mol): -1582.767205718