Molecule SMILES: CC#CCC(=O)CO
Rotational constants A, B, C (GHz): 7.49482, 0.77481, 0.71706
Dipole moment mu (Debye): 3.558
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1545.9544
Zero-point vibrational energy (Hartree): 0.126187
Internal energy at 0 K (Hartree): -383.720409
Internal energy at 298.15 K (Hartree): -383.710395
Enthalpy at 298.15 K (Hartree): -383.709451
Free energy at 298.15 K (Hartree): -383.75768
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1574.0655384151
Atomization energy at 298.15 K (kcal/mol): -1582.0022722471
Atomization enthalpy at 298.15 K (kcal/mol): -1590.892819759
Atomization free energy at 298.15 K (kcal/mol): -1470.4405846821