Molecule SMILES: CC#CC1=CC(O)CC1
Rotational constants A, B, C (GHz): 4.57156, 0.73215, 0.66962
Dipole moment mu (Debye): 2.3285
Isotropic polarizability alpha (Bohr^3): 92.9
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1713.3959
Zero-point vibrational energy (Hartree): 0.158518
Internal energy at 0 K (Hartree): -385.887278
Internal energy at 298.15 K (Hartree): -385.877557
Enthalpy at 298.15 K (Hartree): -385.876613
Free energy at 298.15 K (Hartree): -385.92407
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1911.262519637
Atomization energy at 298.15 K (kcal/mol): -1922.0500268561
Atomization enthalpy at 298.15 K (kcal/mol): -1932.718934874
Atomization free energy at 298.15 K (kcal/mol): -1785.094932588