Molecule SMILES: CC(=O)C#CC(O)C#C
Rotational constants A, B, C (GHz): 3.19581, 0.71004, 0.63799
Dipole moment mu (Debye): 2.8273
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1730.6169
Zero-point vibrational energy (Hartree): 0.107875
Internal energy at 0 K (Hartree): -420.564346
Internal energy at 298.15 K (Hartree): -420.554061
Enthalpy at 298.15 K (Hartree): -420.553116
Free energy at 298.15 K (Hartree): -420.601609
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1572.6291703141
Atomization energy at 298.15 K (kcal/mol): -1579.5079239721
Atomization enthalpy at 298.15 K (kcal/mol): -1587.804220461
Atomization free energy at 298.15 K (kcal/mol): -1473.243039876