Molecule SMILES: CC(C=O)C#CCC#C
Rotational constants A, B, C (GHz): 3.63538, 0.62842, 0.58272
Dipole moment mu (Debye): 2.2806
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1884.5833
Zero-point vibrational energy (Hartree): 0.131479
Internal energy at 0 K (Hartree): -384.635211
Internal energy at 298.15 K (Hartree): -384.62468
Enthalpy at 298.15 K (Hartree): -384.623736
Free energy at 298.15 K (Hartree): -384.67388
Heat capacity at 298.15 K (cal/mol K): 35.817
Atomization energy at 0 K (kcal/mol): -1753.4308284481
Atomization energy at 298.15 K (kcal/mol): -1761.932947889
Atomization enthalpy at 298.15 K (kcal/mol): -1771.415863897
Atomization free energy at 298.15 K (kcal/mol): -1641.812037564