Molecule SMILES: CCC(O)C(O)C(C)C
Rotational constants A, B, C (GHz): 2.77882, 0.87938, 0.80102
Dipole moment mu (Debye): 0.1716
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1621.6895
Zero-point vibrational energy (Hartree): 0.225715
Internal energy at 0 K (Hartree): -426.635185
Internal energy at 298.15 K (Hartree): -426.623306
Enthalpy at 298.15 K (Hartree): -426.622362
Free energy at 298.15 K (Hartree): -426.672359
Heat capacity at 298.15 K (cal/mol K): 43.442
Atomization energy at 0 K (kcal/mol): -2242.877180795
Atomization energy at 298.15 K (kcal/mol): -2257.641212547
Atomization enthalpy at 298.15 K (kcal/mol): -2271.868096595
Atomization free energy at 298.15 K (kcal/mol): -2076.580393196