Molecule SMILES: CC(=O)C#CCCC=O
Rotational constants A, B, C (GHz): 6.21917, 0.47022, 0.45099
Dipole moment mu (Debye): 2.9565
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 2321.7012
Zero-point vibrational energy (Hartree): 0.1315
Internal energy at 0 K (Hartree): -421.827179
Internal energy at 298.15 K (Hartree): -421.816578
Enthalpy at 298.15 K (Hartree): -421.815633
Free energy at 298.15 K (Hartree): -421.866295
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -1737.2166233971
Atomization energy at 298.15 K (kcal/mol): -1745.6741896991
Atomization enthalpy at 298.15 K (kcal/mol): -1755.156478198
Atomization free energy at 298.15 K (kcal/mol): -1625.622305364