Molecule SMILES: C#CC#CC(=O)CCO
Rotational constants A, B, C (GHz): 4.99226, 0.56548, 0.51114
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 2019.1771
Zero-point vibrational energy (Hartree): 0.108588
Internal energy at 0 K (Hartree): -420.577565
Internal energy at 298.15 K (Hartree): -420.567517
Enthalpy at 298.15 K (Hartree): -420.566573
Free energy at 298.15 K (Hartree): -420.613907
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1580.924211785
Atomization energy at 298.15 K (kcal/mol): -1587.9516850761
Atomization enthalpy at 298.15 K (kcal/mol): -1596.248609074
Atomization free energy at 298.15 K (kcal/mol): -1480.960145558