Molecule SMILES: CC(C)(C)C(=O)COC
Rotational constants A, B, C (GHz): 2.90661, 0.89758, 0.81705
Dipole moment mu (Debye): 3.4365
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1570.3336
Zero-point vibrational energy (Hartree): 0.201195
Internal energy at 0 K (Hartree): -425.435985
Internal energy at 298.15 K (Hartree): -425.424567
Enthalpy at 298.15 K (Hartree): -425.423623
Free energy at 298.15 K (Hartree): -425.472848
Heat capacity at 298.15 K (cal/mol K): 40.84
Atomization energy at 0 K (kcal/mol): -2118.2200079091
Atomization energy at 298.15 K (kcal/mol): -2131.4962158221
Atomization enthalpy at 298.15 K (kcal/mol): -2144.5371078601
Atomization free energy at 298.15 K (kcal/mol): -1965.0990267831