Molecule SMILES: COc1cocc1C#C
Rotational constants A, B, C (GHz): 2.21913, 1.5887, 0.93136
Dipole moment mu (Debye): 1.5308
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1195.5475
Zero-point vibrational energy (Hartree): 0.111551
Internal energy at 0 K (Hartree): -420.605961
Internal energy at 298.15 K (Hartree): -420.597645
Enthalpy at 298.15 K (Hartree): -420.596701
Free energy at 298.15 K (Hartree): -420.639016
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1598.742957349
Atomization energy at 298.15 K (kcal/mol): -1606.857276228
Atomization enthalpy at 298.15 K (kcal/mol): -1615.154200226
Atomization free energy at 298.15 K (kcal/mol): -1496.716269039