Molecule SMILES: CC(O)C#CCC=O
Rotational constants A, B, C (GHz): 6.07669, 0.68895, 0.66316
Dipole moment mu (Debye): 2.1731
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1656.3325
Zero-point vibrational energy (Hartree): 0.126751
Internal energy at 0 K (Hartree): -383.717729
Internal energy at 298.15 K (Hartree): -383.70809
Enthalpy at 298.15 K (Hartree): -383.707146
Free energy at 298.15 K (Hartree): -383.754377
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1572.3838142951
Atomization energy at 298.15 K (kcal/mol): -1580.555864002
Atomization enthalpy at 298.15 K (kcal/mol): -1589.446411514
Atomization free energy at 298.15 K (kcal/mol): -1468.367922455