Molecule SMILES: CC(C=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.08171, 1.33335, 0.85994
Dipole moment mu (Debye): 2.351
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1311.0681
Zero-point vibrational energy (Hartree): 0.130702
Internal energy at 0 K (Hartree): -384.624982
Internal energy at 298.15 K (Hartree): -384.614704
Enthalpy at 298.15 K (Hartree): -384.613759
Free energy at 298.15 K (Hartree): -384.660681
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -1747.012038887
Atomization energy at 298.15 K (kcal/mol): -1755.672918105
Atomization enthalpy at 298.15 K (kcal/mol): -1765.155206604
Atomization free energy at 298.15 K (kcal/mol): -1633.529546273