Molecule SMILES: O=C1OCCC2CC1O2
Rotational constants A, B, C (GHz): 2.65263, 1.8298, 1.33083
Dipole moment mu (Debye): 4.2335
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 965.9881
Zero-point vibrational energy (Hartree): 0.138284
Internal energy at 0 K (Hartree): -458.977404
Internal energy at 298.15 K (Hartree): -458.970326
Enthalpy at 298.15 K (Hartree): -458.969381
Free energy at 298.15 K (Hartree): -459.008958
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1694.8083101591
Atomization energy at 298.15 K (kcal/mol): -1705.475963159
Atomization enthalpy at 298.15 K (kcal/mol): -1714.958251658
Atomization free energy at 298.15 K (kcal/mol): -1578.2127453961