Molecule SMILES: C1COC(=O)OCC1=O
Rotational constants A, B, C (GHz): 3.28309, 1.39257, 1.10461
Dipole moment mu (Debye): 2.1751
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1049.6476
Zero-point vibrational energy (Hartree): 0.112688
Internal energy at 0 K (Hartree): -494.946419
Internal energy at 298.15 K (Hartree): -494.938673
Enthalpy at 298.15 K (Hartree): -494.937729
Free energy at 298.15 K (Hartree): -494.979487
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1539.0317109451
Atomization energy at 298.15 K (kcal/mol): -1547.502454936
Atomization enthalpy at 298.15 K (kcal/mol): -1555.799378934
Atomization free energy at 298.15 K (kcal/mol): -1436.501132908