Molecule SMILES: CC(C)(C#C)C(O)C=O
Rotational constants A, B, C (GHz): 2.64844, 1.1891, 1.02606
Dipole moment mu (Debye): 2.2372
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1232.6386
Zero-point vibrational energy (Hartree): 0.154484
Internal energy at 0 K (Hartree): -423.000913
Internal energy at 298.15 K (Hartree): -422.99056
Enthalpy at 298.15 K (Hartree): -422.989616
Free energy at 298.15 K (Hartree): -423.035822
Heat capacity at 298.15 K (cal/mol K): 38.179
Atomization energy at 0 K (kcal/mol): -1845.8936520891
Atomization energy at 298.15 K (kcal/mol): -1856.2839461111
Atomization enthalpy at 298.15 K (kcal/mol): -1866.9528541291
Atomization free energy at 298.15 K (kcal/mol): -1718.2884419211