Molecule SMILES: CC(C)C(C)(O)CC=O
Rotational constants A, B, C (GHz): 2.75453, 0.96591, 0.86356
Dipole moment mu (Debye): 3.2938
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1461.0553
Zero-point vibrational energy (Hartree): 0.201234
Internal energy at 0 K (Hartree): -425.443954
Internal energy at 298.15 K (Hartree): -425.432662
Enthalpy at 298.15 K (Hartree): -425.431717
Free energy at 298.15 K (Hartree): -425.480319
Heat capacity at 298.15 K (cal/mol K): 41.391
Atomization energy at 0 K (kcal/mol): -2123.2206271301
Atomization energy at 298.15 K (kcal/mol): -2136.5759011771
Atomization enthalpy at 298.15 K (kcal/mol): -2149.616165706
Atomization free energy at 298.15 K (kcal/mol): -1969.7871465221