Molecule SMILES: CC(O)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.04889, 1.46773, 1.1625
Dipole moment mu (Debye): 2.5935
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1045.3595
Zero-point vibrational energy (Hartree): 0.126788
Internal energy at 0 K (Hartree): -383.724136
Internal energy at 298.15 K (Hartree): -383.715066
Enthalpy at 298.15 K (Hartree): -383.714122
Free energy at 298.15 K (Hartree): -383.758136
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1576.404264458
Atomization energy at 298.15 K (kcal/mol): -1584.933366786
Atomization enthalpy at 298.15 K (kcal/mol): -1593.823914298
Atomization free energy at 298.15 K (kcal/mol): -1470.726728786