Molecule SMILES: CCC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.37351, 1.17808, 0.88266
Dipole moment mu (Debye): 2.399
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1340.15
Zero-point vibrational energy (Hartree): 0.131311
Internal energy at 0 K (Hartree): -384.635508
Internal energy at 298.15 K (Hartree): -384.625278
Enthalpy at 298.15 K (Hartree): -384.624334
Free energy at 298.15 K (Hartree): -384.67141
Heat capacity at 298.15 K (cal/mol K): 36.236
Atomization energy at 0 K (kcal/mol): -1753.6171986211
Atomization energy at 298.15 K (kcal/mol): -1762.3081982711
Atomization enthalpy at 298.15 K (kcal/mol): -1771.791114279
Atomization free energy at 298.15 K (kcal/mol): -1640.2620903341