Molecule SMILES: COc1cc(co1)C#C
Rotational constants A, B, C (GHz): 6.97865, 0.87854, 0.78419
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1392.8456
Zero-point vibrational energy (Hartree): 0.111053
Internal energy at 0 K (Hartree): -420.611865
Internal energy at 298.15 K (Hartree): -420.603274
Enthalpy at 298.15 K (Hartree): -420.602329
Free energy at 298.15 K (Hartree): -420.646011
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1602.4477704851
Atomization energy at 298.15 K (kcal/mol): -1610.389524389
Atomization enthalpy at 298.15 K (kcal/mol): -1618.685820878
Atomization free energy at 298.15 K (kcal/mol): -1501.105694494