Molecule SMILES: CCC(O)C#CC(C)=O
Rotational constants A, B, C (GHz): 3.93093, 0.61214, 0.55488
Dipole moment mu (Debye): 2.7308
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 2012.2602
Zero-point vibrational energy (Hartree): 0.155183
Internal energy at 0 K (Hartree): -423.018019
Internal energy at 298.15 K (Hartree): -423.006954
Enthalpy at 298.15 K (Hartree): -423.006009
Free energy at 298.15 K (Hartree): -423.056136
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -1856.6278210431
Atomization energy at 298.15 K (kcal/mol): -1866.571328657
Atomization enthalpy at 298.15 K (kcal/mol): -1877.239609166
Atomization free energy at 298.15 K (kcal/mol): -1731.035659747