Molecule SMILES: Cc1cccc(n1)C#C
Rotational constants A, B, C (GHz): 3.27186, 1.26842, 0.91924
Dipole moment mu (Debye): 1.9149
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1233.9421
Zero-point vibrational energy (Hartree): 0.124485
Internal energy at 0 K (Hartree): -363.649321
Internal energy at 298.15 K (Hartree): -363.641129
Enthalpy at 298.15 K (Hartree): -363.640185
Free energy at 298.15 K (Hartree): -363.682718
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1750.356661857
Atomization energy at 298.15 K (kcal/mol): -1759.437972105
Atomization enthalpy at 298.15 K (kcal/mol): -1768.327892108
Atomization free energy at 298.15 K (kcal/mol): -1642.063041164