Molecule SMILES: CC#CC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.79185, 0.9461, 0.87524
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1441.8091
Zero-point vibrational energy (Hartree): 0.15491
Internal energy at 0 K (Hartree): -422.986236
Internal energy at 298.15 K (Hartree): -422.975366
Enthalpy at 298.15 K (Hartree): -422.974421
Free energy at 298.15 K (Hartree): -423.022758
Heat capacity at 298.15 K (cal/mol K): 38.434
Atomization energy at 0 K (kcal/mol): -1836.6837024961
Atomization energy at 298.15 K (kcal/mol): -1846.7495743651
Atomization enthalpy at 298.15 K (kcal/mol): -1857.417854874
Atomization free energy at 298.15 K (kcal/mol): -1710.0906643451