Molecule SMILES: COCC#CCCC=O
Rotational constants A, B, C (GHz): 8.2038, 0.40046, 0.39592
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 2691.6919
Zero-point vibrational energy (Hartree): 0.155223
Internal energy at 0 K (Hartree): -422.990596
Internal energy at 298.15 K (Hartree): -422.979599
Enthalpy at 298.15 K (Hartree): -422.978655
Free energy at 298.15 K (Hartree): -423.02992
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -1839.4196417361
Atomization energy at 298.15 K (kcal/mol): -1849.4058199621
Atomization enthalpy at 298.15 K (kcal/mol): -1860.07472798
Atomization free energy at 298.15 K (kcal/mol): -1714.584883803