Molecule SMILES: C#CCC(=O)OCC=O
Rotational constants A, B, C (GHz): 4.37366, 0.80412, 0.71478
Dipole moment mu (Debye): 3.0947
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1505.3394
Zero-point vibrational energy (Hartree): 0.108151
Internal energy at 0 K (Hartree): -457.76055
Internal energy at 298.15 K (Hartree): -457.75089
Enthalpy at 298.15 K (Hartree): -457.749946
Free energy at 298.15 K (Hartree): -457.797761
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1559.0730933871
Atomization energy at 298.15 K (kcal/mol): -1566.343412661
Atomization enthalpy at 298.15 K (kcal/mol): -1574.640336659
Atomization free energy at 298.15 K (kcal/mol): -1459.398308809