Molecule SMILES: C#CCC(=O)CC=O
Rotational constants A, B, C (GHz): 6.04068, 0.91532, 0.8685
Dipole moment mu (Debye): 2.3002
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1274.0591
Zero-point vibrational energy (Hartree): 0.102635
Internal energy at 0 K (Hartree): -382.526769
Internal energy at 298.15 K (Hartree): -382.517959
Enthalpy at 298.15 K (Hartree): -382.517015
Free energy at 298.15 K (Hartree): -382.561776
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1452.897315569
Atomization energy at 298.15 K (kcal/mol): -1459.812464749
Atomization enthalpy at 298.15 K (kcal/mol): -1467.517020251
Atomization free energy at 298.15 K (kcal/mol): -1361.2226432321