Molecule SMILES: CC(CC(=O)C#C)C=O
Rotational constants A, B, C (GHz): 2.89655, 0.89597, 0.75192
Dipole moment mu (Debye): 1.4565
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1491.9262
Zero-point vibrational energy (Hartree): 0.131129
Internal energy at 0 K (Hartree): -421.819231
Internal energy at 298.15 K (Hartree): -421.809124
Enthalpy at 298.15 K (Hartree): -421.80818
Free energy at 298.15 K (Hartree): -421.855594
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -1732.2291818651
Atomization energy at 298.15 K (kcal/mol): -1740.996737613
Atomization enthalpy at 298.15 K (kcal/mol): -1750.479653621
Atomization free energy at 298.15 K (kcal/mol): -1618.907331555