Molecule SMILES: CC(C)C(C)(O)C(C)=O
Rotational constants A, B, C (GHz): 2.1678, 1.27608, 1.16356
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1264.3201
Zero-point vibrational energy (Hartree): 0.20098
Internal energy at 0 K (Hartree): -425.457269
Internal energy at 298.15 K (Hartree): -425.445811
Enthalpy at 298.15 K (Hartree): -425.444867
Free energy at 298.15 K (Hartree): -425.493393
Heat capacity at 298.15 K (cal/mol K): 42.23
Atomization energy at 0 K (kcal/mol): -2131.5759094651
Atomization energy at 298.15 K (kcal/mol): -2144.8270170181
Atomization enthalpy at 298.15 K (kcal/mol): -2157.867909056
Atomization free energy at 298.15 K (kcal/mol): -1977.9911991881