Molecule SMILES: CC(O)C(C#C)C(C)=O
Rotational constants A, B, C (GHz): 1.89828, 1.53323, 0.90503
Dipole moment mu (Debye): 2.9582
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1298.4857
Zero-point vibrational energy (Hartree): 0.154897
Internal energy at 0 K (Hartree): -423.016994
Internal energy at 298.15 K (Hartree): -423.006548
Enthalpy at 298.15 K (Hartree): -423.005604
Free energy at 298.15 K (Hartree): -423.052932
Heat capacity at 298.15 K (cal/mol K): 37.804
Atomization energy at 0 K (kcal/mol): -1855.9846243181
Atomization energy at 298.15 K (kcal/mol): -1866.3165600031
Atomization enthalpy at 298.15 K (kcal/mol): -1876.985468021
Atomization free energy at 298.15 K (kcal/mol): -1729.025120911