Molecule SMILES: Cn1ccc(c1O)C#C
Rotational constants A, B, C (GHz): 3.41232, 1.30843, 0.95152
Dipole moment mu (Debye): 2.0453
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1188.2813
Zero-point vibrational energy (Hartree): 0.123316
Internal energy at 0 K (Hartree): -400.755957
Internal energy at 298.15 K (Hartree): -400.746934
Enthalpy at 298.15 K (Hartree): -400.74599
Free energy at 298.15 K (Hartree): -400.789893
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1680.5958588181
Atomization energy at 298.15 K (kcal/mol): -1689.1550815781
Atomization enthalpy at 298.15 K (kcal/mol): -1698.045001581
Atomization free energy at 298.15 K (kcal/mol): -1572.384441804