Molecule SMILES: OC1C2OC1C2(O)C=O
Rotational constants A, B, C (GHz): 4.22852, 1.19557, 1.03865
Dipole moment mu (Debye): 0.9626
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1098.2795
Zero-point vibrational energy (Hartree): 0.110745
Internal energy at 0 K (Hartree): -494.829413
Internal energy at 298.15 K (Hartree): -494.821792
Enthalpy at 298.15 K (Hartree): -494.820848
Free energy at 298.15 K (Hartree): -494.861389
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1465.6093928911
Atomization energy at 298.15 K (kcal/mol): -1474.1585755071
Atomization enthalpy at 298.15 K (kcal/mol): -1482.455499505
Atomization free energy at 298.15 K (kcal/mol): -1362.393575026