Molecule SMILES: CC(C)(C=O)C#CC=O
Rotational constants A, B, C (GHz): 2.98301, 0.7655, 0.71839
Dipole moment mu (Debye): 3.1857
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1612.3514
Zero-point vibrational energy (Hartree): 0.131109
Internal energy at 0 K (Hartree): -421.817092
Internal energy at 298.15 K (Hartree): -421.806526
Enthalpy at 298.15 K (Hartree): -421.805582
Free energy at 298.15 K (Hartree): -421.854246
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -1730.8869401141
Atomization energy at 298.15 K (kcal/mol): -1739.3664692311
Atomization enthalpy at 298.15 K (kcal/mol): -1748.8493852391
Atomization free energy at 298.15 K (kcal/mol): -1618.061449423