Molecule SMILES: CC1(CC1(O)C#C)C#C
Rotational constants A, B, C (GHz): 2.01348, 1.69101, 1.09183
Dipole moment mu (Debye): 1.3689
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1138.8017
Zero-point vibrational energy (Hartree): 0.130938
Internal energy at 0 K (Hartree): -384.603972
Internal energy at 298.15 K (Hartree): -384.594067
Enthalpy at 298.15 K (Hartree): -384.593122
Free energy at 298.15 K (Hartree): -384.637966
Heat capacity at 298.15 K (cal/mol K): 37.358
Atomization energy at 0 K (kcal/mol): -1733.828074797
Atomization energy at 298.15 K (kcal/mol): -1742.7230148721
Atomization enthalpy at 298.15 K (kcal/mol): -1752.205303371
Atomization free energy at 298.15 K (kcal/mol): -1619.2756793381