Molecule SMILES: COc1ccoc1C#C
Rotational constants A, B, C (GHz): 2.34164, 1.54553, 0.93659
Dipole moment mu (Debye): 2.6702
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1194.0551
Zero-point vibrational energy (Hartree): 0.111288
Internal energy at 0 K (Hartree): -420.607256
Internal energy at 298.15 K (Hartree): -420.598841
Enthalpy at 298.15 K (Hartree): -420.597896
Free energy at 298.15 K (Hartree): -420.640604
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1599.5555815041
Atomization energy at 298.15 K (kcal/mol): -1607.6077769921
Atomization enthalpy at 298.15 K (kcal/mol): -1615.904073481
Atomization free energy at 298.15 K (kcal/mol): -1497.712753331