Molecule SMILES: C1COC(=O)COC1=O
Rotational constants A, B, C (GHz): 3.04286, 1.3548, 1.0345
Dipole moment mu (Debye): 3.7642
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1099.1937
Zero-point vibrational energy (Hartree): 0.113105
Internal energy at 0 K (Hartree): -494.95169
Internal energy at 298.15 K (Hartree): -494.943925
Enthalpy at 298.15 K (Hartree): -494.942981
Free energy at 298.15 K (Hartree): -494.984861
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1542.3393108841
Atomization energy at 298.15 K (kcal/mol): -1550.798132204
Atomization enthalpy at 298.15 K (kcal/mol): -1559.095056202
Atomization free energy at 298.15 K (kcal/mol): -1439.8733662741