Molecule SMILES: CC(O)CCC(C)CO
Rotational constants A, B, C (GHz): 3.71429, 0.59112, 0.53322
Dipole moment mu (Debye): 0.0827
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 2124.6263
Zero-point vibrational energy (Hartree): 0.225969
Internal energy at 0 K (Hartree): -426.6306
Internal energy at 298.15 K (Hartree): -426.618711
Enthalpy at 298.15 K (Hartree): -426.617767
Free energy at 298.15 K (Hartree): -426.668346
Heat capacity at 298.15 K (cal/mol K): 42.787
Atomization energy at 0 K (kcal/mol): -2240.0000520301
Atomization energy at 298.15 K (kcal/mol): -2254.7578086921
Atomization enthalpy at 298.15 K (kcal/mol): -2268.98469274
Atomization free energy at 298.15 K (kcal/mol): -2074.062199579