Molecule SMILES: CC(C)COCCC=O
Rotational constants A, B, C (GHz): 5.80767, 0.48875, 0.4678
Dipole moment mu (Debye): 2.8235
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2357.236
Zero-point vibrational energy (Hartree): 0.201743
Internal energy at 0 K (Hartree): -425.436047
Internal energy at 298.15 K (Hartree): -425.424564
Enthalpy at 298.15 K (Hartree): -425.423619
Free energy at 298.15 K (Hartree): -425.474592
Heat capacity at 298.15 K (cal/mol K): 39.253
Atomization energy at 0 K (kcal/mol): -2118.258913467
Atomization energy at 298.15 K (kcal/mol): -2131.494333295
Atomization enthalpy at 298.15 K (kcal/mol): -2144.534597824
Atomization free energy at 298.15 K (kcal/mol): -1966.193402479