Molecule SMILES: Cc1cc(cnc1)C#C
Rotational constants A, B, C (GHz): 3.42948, 1.19919, 0.89342
Dipole moment mu (Debye): 2.2338
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1260.3583
Zero-point vibrational energy (Hartree): 0.124761
Internal energy at 0 K (Hartree): -363.64864
Internal energy at 298.15 K (Hartree): -363.640422
Enthalpy at 298.15 K (Hartree): -363.639477
Free energy at 298.15 K (Hartree): -363.68215
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1749.929328228
Atomization energy at 298.15 K (kcal/mol): -1758.9943232421
Atomization enthalpy at 298.15 K (kcal/mol): -1767.883615736
Atomization free energy at 298.15 K (kcal/mol): -1641.706616052