Molecule SMILES: CC1(CCO1)C#CCO
Rotational constants A, B, C (GHz): 3.19613, 0.78901, 0.70764
Dipole moment mu (Debye): 1.3061
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1649.4808
Zero-point vibrational energy (Hartree): 0.15701
Internal energy at 0 K (Hartree): -422.972402
Internal energy at 298.15 K (Hartree): -422.962324
Enthalpy at 298.15 K (Hartree): -422.96138
Free energy at 298.15 K (Hartree): -423.009136
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1828.0027429901
Atomization energy at 298.15 K (kcal/mol): -1838.5656019871
Atomization enthalpy at 298.15 K (kcal/mol): -1849.2345100051
Atomization free energy at 298.15 K (kcal/mol): -1701.542736747