Molecule SMILES: CC(C)C(CCO)C=O
Rotational constants A, B, C (GHz): 2.0467, 0.98846, 0.7034
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1646.8157
Zero-point vibrational energy (Hartree): 0.202084
Internal energy at 0 K (Hartree): -425.436792
Internal energy at 298.15 K (Hartree): -425.425231
Enthalpy at 298.15 K (Hartree): -425.424287
Free energy at 298.15 K (Hartree): -425.474728
Heat capacity at 298.15 K (cal/mol K): 40.357
Atomization energy at 0 K (kcal/mol): -2118.7264076721
Atomization energy at 298.15 K (kcal/mol): -2131.9128817981
Atomization enthalpy at 298.15 K (kcal/mol): -2144.953773836
Atomization free energy at 298.15 K (kcal/mol): -1966.2787437031