Molecule SMILES: CC(O)CC(C)O
Rotational constants A, B, C (GHz): 4.54798, 1.37242, 1.35519
Dipole moment mu (Debye): 0.5234
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1009.7692
Zero-point vibrational energy (Hartree): 0.169012
Internal energy at 0 K (Hartree): -348.060054
Internal energy at 298.15 K (Hartree): -348.050872
Enthalpy at 298.15 K (Hartree): -348.049928
Free energy at 298.15 K (Hartree): -348.093433
Heat capacity at 298.15 K (cal/mol K): 33.159
Atomization energy at 0 K (kcal/mol): -1690.35864384
Atomization energy at 298.15 K (kcal/mol): -1701.482495883
Atomization enthalpy at 298.15 K (kcal/mol): -1712.152658919
Atomization free energy at 298.15 K (kcal/mol): -1566.67661994