Molecule SMILES: CC(CCO)CCC=O
Rotational constants A, B, C (GHz): 4.58009, 0.50884, 0.47548
Dipole moment mu (Debye): 3.531
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 2262.4785
Zero-point vibrational energy (Hartree): 0.202516
Internal energy at 0 K (Hartree): -425.435692
Internal energy at 298.15 K (Hartree): -425.424205
Enthalpy at 298.15 K (Hartree): -425.423261
Free energy at 298.15 K (Hartree): -425.474012
Heat capacity at 298.15 K (cal/mol K): 39.598
Atomization energy at 0 K (kcal/mol): -2118.0361477721
Atomization energy at 298.15 K (kcal/mol): -2131.269057564
Atomization enthalpy at 298.15 K (kcal/mol): -2144.3099496021
Atomization free energy at 298.15 K (kcal/mol): -1965.829447259