Molecule SMILES: Cc1ccc(cn1)C#C
Rotational constants A, B, C (GHz): 5.69358, 1.00031, 0.85531
Dipole moment mu (Debye): 1.6294
Isotropic polarizability alpha (Bohr^3): 91.27
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1313.0825
Zero-point vibrational energy (Hartree): 0.124625
Internal energy at 0 K (Hartree): -363.651417
Internal energy at 298.15 K (Hartree): -363.643218
Enthalpy at 298.15 K (Hartree): -363.642274
Free energy at 298.15 K (Hartree): -363.684642
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1751.671920721
Atomization energy at 298.15 K (kcal/mol): -1760.748838406
Atomization enthalpy at 298.15 K (kcal/mol): -1769.638758409
Atomization free energy at 298.15 K (kcal/mol): -1643.27036848