Molecule SMILES: C#CCC#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.94596, 0.68346, 0.58463
Dipole moment mu (Debye): 2.2193
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.1078
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1755.8788
Zero-point vibrational energy (Hartree): 0.084725
Internal energy at 0 K (Hartree): -419.369137
Internal energy at 298.15 K (Hartree): -419.35957
Enthalpy at 298.15 K (Hartree): -419.358625
Free energy at 298.15 K (Hartree): -419.406362
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -1450.4763858471
Atomization energy at 298.15 K (kcal/mol): -1456.0285854791
Atomization enthalpy at 298.15 K (kcal/mol): -1463.138889958
Atomization free energy at 298.15 K (kcal/mol): -1364.437371839