Molecule SMILES: C#CC1=CC2COC1O2
Rotational constants A, B, C (GHz): 3.89792, 1.32384, 1.24221
Dipole moment mu (Debye): 1.669
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1019.8909
Zero-point vibrational energy (Hartree): 0.11332
Internal energy at 0 K (Hartree): -420.582755
Internal energy at 298.15 K (Hartree): -420.575836
Enthalpy at 298.15 K (Hartree): -420.574892
Free energy at 298.15 K (Hartree): -420.614069
Heat capacity at 298.15 K (cal/mol K): 27.52
Atomization energy at 0 K (kcal/mol): -1584.1809834951
Atomization energy at 298.15 K (kcal/mol): -1593.1719324471
Atomization enthalpy at 298.15 K (kcal/mol): -1601.468856445
Atomization free energy at 298.15 K (kcal/mol): -1481.061802016