Molecule SMILES: CC(CC=O)(C#C)C#C
Rotational constants A, B, C (GHz): 2.1991, 1.18237, 0.95513
Dipole moment mu (Debye): 2.2413
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1282.9869
Zero-point vibrational energy (Hartree): 0.130401
Internal energy at 0 K (Hartree): -384.624555
Internal energy at 298.15 K (Hartree): -384.614279
Enthalpy at 298.15 K (Hartree): -384.613335
Free energy at 298.15 K (Hartree): -384.659971
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -1746.744092544
Atomization energy at 298.15 K (kcal/mol): -1755.4062267801
Atomization enthalpy at 298.15 K (kcal/mol): -1764.889142788
Atomization free energy at 298.15 K (kcal/mol): -1633.084014883