Molecule SMILES: O=C1OC2COCC2O1
Rotational constants A, B, C (GHz): 3.42389, 1.506, 1.30439
Dipole moment mu (Debye): 5.3197
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 963.191
Zero-point vibrational energy (Hartree): 0.115182
Internal energy at 0 K (Hartree): -494.956205
Internal energy at 298.15 K (Hartree): -494.949589
Enthalpy at 298.15 K (Hartree): -494.948645
Free energy at 298.15 K (Hartree): -494.987746
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1545.1725140191
Atomization energy at 298.15 K (kcal/mol): -1554.3523431801
Atomization enthalpy at 298.15 K (kcal/mol): -1562.6492671781
Atomization free energy at 298.15 K (kcal/mol): -1441.6837297391