Molecule SMILES: CC(C(O)C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.72704, 1.08957, 0.91573
Dipole moment mu (Debye): 3.512
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1331.6467
Zero-point vibrational energy (Hartree): 0.154466
Internal energy at 0 K (Hartree): -423.010029
Internal energy at 298.15 K (Hartree): -422.999211
Enthalpy at 298.15 K (Hartree): -422.998267
Free energy at 298.15 K (Hartree): -423.046191
Heat capacity at 298.15 K (cal/mol K): 38.527
Atomization energy at 0 K (kcal/mol): -1851.614024133
Atomization energy at 298.15 K (kcal/mol): -1861.71252647
Atomization enthalpy at 298.15 K (kcal/mol): -1872.381434488
Atomization free energy at 298.15 K (kcal/mol): -1724.7950827421