Molecule SMILES: CC#CCC(O)C(C)=O
Rotational constants A, B, C (GHz): 2.87373, 0.86167, 0.70064
Dipole moment mu (Debye): 3.3205
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1616.8292
Zero-point vibrational energy (Hartree): 0.155198
Internal energy at 0 K (Hartree): -423.027376
Internal energy at 298.15 K (Hartree): -423.016432
Enthalpy at 298.15 K (Hartree): -423.015487
Free energy at 298.15 K (Hartree): -423.06559
Heat capacity at 298.15 K (cal/mol K): 37.335
Atomization energy at 0 K (kcal/mol): -1862.4994227561
Atomization energy at 298.15 K (kcal/mol): -1872.5188589591
Atomization enthalpy at 298.15 K (kcal/mol): -1883.187139468
Atomization free energy at 298.15 K (kcal/mol): -1736.968129833