Molecule SMILES: CCOC(C)CC=O
Rotational constants A, B, C (GHz): 2.79274, 1.12207, 0.84902
Dipole moment mu (Debye): 3.2788
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1379.357
Zero-point vibrational energy (Hartree): 0.173278
Internal energy at 0 K (Hartree): -386.150794
Internal energy at 298.15 K (Hartree): -386.140669
Enthalpy at 298.15 K (Hartree): -386.139725
Free energy at 298.15 K (Hartree): -386.187012
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1843.4507595521
Atomization energy at 298.15 K (kcal/mol): -1854.872050861
Atomization enthalpy at 298.15 K (kcal/mol): -1866.134582393
Atomization free energy at 298.15 K (kcal/mol): -1712.423115298