Molecule SMILES: CC(O)CC(=O)CCO
Rotational constants A, B, C (GHz): 3.27984, 0.72485, 0.65035
Dipole moment mu (Debye): 2.1868
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1778.2856
Zero-point vibrational energy (Hartree): 0.178824
Internal energy at 0 K (Hartree): -461.377344
Internal energy at 298.15 K (Hartree): -461.36618
Enthalpy at 298.15 K (Hartree): -461.365236
Free energy at 298.15 K (Hartree): -461.414924
Heat capacity at 298.15 K (cal/mol K): 39.051
Atomization energy at 0 K (kcal/mol): -1945.0890197911
Atomization energy at 298.15 K (kcal/mol): -1956.746881993
Atomization enthalpy at 298.15 K (kcal/mol): -1968.601782021
Atomization free energy at 298.15 K (kcal/mol): -1805.532900718