Molecule SMILES: CC(C)CC(=O)COC
Rotational constants A, B, C (GHz): 4.24136, 0.6373, 0.6134
Dipole moment mu (Debye): 3.3048
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1961.4193
Zero-point vibrational energy (Hartree): 0.201532
Internal energy at 0 K (Hartree): -425.438815
Internal energy at 298.15 K (Hartree): -425.427348
Enthalpy at 298.15 K (Hartree): -425.426404
Free energy at 298.15 K (Hartree): -425.476798
Heat capacity at 298.15 K (cal/mol K): 39.843
Atomization energy at 0 K (kcal/mol): -2119.995858379
Atomization energy at 298.15 K (kcal/mol): -2133.241318351
Atomization enthalpy at 298.15 K (kcal/mol): -2146.282210389
Atomization free energy at 298.15 K (kcal/mol): -1967.577687333