Molecule SMILES: CC(C)OC(C)C(C)=O
Rotational constants A, B, C (GHz): 2.60373, 0.94694, 0.82988
Dipole moment mu (Debye): 2.9107
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1532.3687
Zero-point vibrational energy (Hartree): 0.200586
Internal energy at 0 K (Hartree): -425.453566
Internal energy at 298.15 K (Hartree): -425.441951
Enthalpy at 298.15 K (Hartree): -425.441007
Free energy at 298.15 K (Hartree): -425.49185
Heat capacity at 298.15 K (cal/mol K): 41.086
Atomization energy at 0 K (kcal/mol): -2129.2522436381
Atomization energy at 298.15 K (kcal/mol): -2142.4048322781
Atomization enthalpy at 298.15 K (kcal/mol): -2155.445724316
Atomization free energy at 298.15 K (kcal/mol): -1977.022952801