Molecule SMILES: CC(CO)C#CCC=O
Rotational constants A, B, C (GHz): 3.85659, 0.55244, 0.49799
Dipole moment mu (Debye): 1.8151
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 2141.8418
Zero-point vibrational energy (Hartree): 0.155318
Internal energy at 0 K (Hartree): -423.005239
Internal energy at 298.15 K (Hartree): -422.994196
Enthalpy at 298.15 K (Hartree): -422.993251
Free energy at 298.15 K (Hartree): -423.044176
Heat capacity at 298.15 K (cal/mol K): 37.162
Atomization energy at 0 K (kcal/mol): -1848.6082560231
Atomization energy at 298.15 K (kcal/mol): -1858.565568835
Atomization enthalpy at 298.15 K (kcal/mol): -1869.233849344
Atomization free energy at 298.15 K (kcal/mol): -1723.530652107