Molecule SMILES: CC#CC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.00754, 1.15291, 0.81111
Dipole moment mu (Debye): 3.5761
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1412.3647
Zero-point vibrational energy (Hartree): 0.107918
Internal energy at 0 K (Hartree): -420.571011
Internal energy at 298.15 K (Hartree): -420.560739
Enthalpy at 298.15 K (Hartree): -420.559795
Free energy at 298.15 K (Hartree): -420.608721
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1576.8115177991
Atomization energy at 298.15 K (kcal/mol): -1583.698429074
Atomization enthalpy at 298.15 K (kcal/mol): -1591.9953530721
Atomization free energy at 298.15 K (kcal/mol): -1477.705883884