Molecule SMILES: CCC(C#CC)C(C)=O
Rotational constants A, B, C (GHz): 1.70297, 1.17408, 0.74562
Dipole moment mu (Debye): 2.7752
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1595.3544
Zero-point vibrational energy (Hartree): 0.178006
Internal energy at 0 K (Hartree): -387.098015
Internal energy at 298.15 K (Hartree): -387.086328
Enthalpy at 298.15 K (Hartree): -387.085384
Free energy at 298.15 K (Hartree): -387.137787
Heat capacity at 298.15 K (cal/mol K): 39.374
Atomization energy at 0 K (kcal/mol): -2043.159263856
Atomization energy at 298.15 K (kcal/mol): -2054.4901938691
Atomization enthalpy at 298.15 K (kcal/mol): -2066.345093897
Atomization free energy at 298.15 K (kcal/mol): -1905.4906918551