Molecule SMILES: OCC1CC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.2812, 1.13778, 0.87885
Dipole moment mu (Debye): 3.8348
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1238.2913
Zero-point vibrational energy (Hartree): 0.111773
Internal energy at 0 K (Hartree): -494.944228
Internal energy at 298.15 K (Hartree): -494.935966
Enthalpy at 298.15 K (Hartree): -494.935022
Free energy at 298.15 K (Hartree): -494.978141
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1537.6568387261
Atomization energy at 298.15 K (kcal/mol): -1545.803788073
Atomization enthalpy at 298.15 K (kcal/mol): -1554.100712071
Atomization free energy at 298.15 K (kcal/mol): -1435.656505794