Molecule SMILES: C1C2COCOCC1O2
Rotational constants A, B, C (GHz): 2.19495, 2.09657, 1.33974
Dipole moment mu (Debye): 3.313
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 992.4869
Zero-point vibrational energy (Hartree): 0.161332
Internal energy at 0 K (Hartree): -460.125762
Internal energy at 298.15 K (Hartree): -460.118264
Enthalpy at 298.15 K (Hartree): -460.11732
Free energy at 298.15 K (Hartree): -460.157657
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1787.5616704671
Atomization energy at 298.15 K (kcal/mol): -1799.742875175
Atomization enthalpy at 298.15 K (kcal/mol): -1810.411783193
Atomization free energy at 298.15 K (kcal/mol): -1657.809124501