Molecule SMILES: CC#CCCC=O
Rotational constants A, B, C (GHz): 14.89978, 0.81849, 0.79794
Dipole moment mu (Debye): 2.8287
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1379.1767
Zero-point vibrational energy (Hartree): 0.121992
Internal energy at 0 K (Hartree): -308.507004
Internal energy at 298.15 K (Hartree): -308.498208
Enthalpy at 298.15 K (Hartree): -308.497264
Free energy at 298.15 K (Hartree): -308.542643
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1480.675883981
Atomization energy at 298.15 K (kcal/mol): -1488.488371031
Atomization enthalpy at 298.15 K (kcal/mol): -1496.786550047
Atomization free energy at 298.15 K (kcal/mol): -1385.409977637