Molecule SMILES: CC#CCC(CO)C#C
Rotational constants A, B, C (GHz): 3.05039, 0.75167, 0.62372
Dipole moment mu (Debye): 1.3437
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1782.1154
Zero-point vibrational energy (Hartree): 0.155659
Internal energy at 0 K (Hartree): -385.830886
Internal energy at 298.15 K (Hartree): -385.819869
Enthalpy at 298.15 K (Hartree): -385.818925
Free energy at 298.15 K (Hartree): -385.868917
Heat capacity at 298.15 K (cal/mol K): 38.073
Atomization energy at 0 K (kcal/mol): -1875.8760321091
Atomization energy at 298.15 K (kcal/mol): -1885.8502876641
Atomization enthalpy at 298.15 K (kcal/mol): -1896.519195682
Atomization free energy at 298.15 K (kcal/mol): -1750.4859287111