Molecule SMILES: O=C1C2COCC1O2
Rotational constants A, B, C (GHz): 3.42606, 2.13735, 2.01093
Dipole moment mu (Debye): 0.7849
Isotropic polarizability alpha (Bohr^3): 57.23
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 729.849
Zero-point vibrational energy (Hartree): 0.107912
Internal energy at 0 K (Hartree): -419.654669
Internal energy at 298.15 K (Hartree): -419.648286
Enthalpy at 298.15 K (Hartree): -419.647342
Free energy at 298.15 K (Hartree): -419.685536
Heat capacity at 298.15 K (cal/mol K): 23.614
Atomization energy at 0 K (kcal/mol): -1396.4798639061
Atomization energy at 298.15 K (kcal/mol): -1404.91734992
Atomization enthalpy at 298.15 K (kcal/mol): -1412.621905422
Atomization free energy at 298.15 K (kcal/mol): -1301.951280637