Molecule SMILES: C#CC#CC1C2CC1O2
Rotational constants A, B, C (GHz): 7.05682, 0.7144, 0.69703
Dipole moment mu (Debye): 1.1789
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1563.6783
Zero-point vibrational energy (Hartree): 0.111217
Internal energy at 0 K (Hartree): -383.359381
Internal energy at 298.15 K (Hartree): -383.351578
Enthalpy at 298.15 K (Hartree): -383.350633
Free energy at 298.15 K (Hartree): -383.392155
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1580.687640892
Atomization energy at 298.15 K (kcal/mol): -1589.1244993971
Atomization enthalpy at 298.15 K (kcal/mol): -1597.420795886
Atomization free energy at 298.15 K (kcal/mol): -1478.7406462251