Molecule SMILES: OCC(CC=O)OC=O
Rotational constants A, B, C (GHz): 1.64167, 1.20611, 0.76021
Dipole moment mu (Debye): 2.5375
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1451.3828
Zero-point vibrational energy (Hartree): 0.132238
Internal energy at 0 K (Hartree): -496.120397
Internal energy at 298.15 K (Hartree): -496.110329
Enthalpy at 298.15 K (Hartree): -496.109385
Free energy at 298.15 K (Hartree): -496.157605
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1647.8618518331
Atomization energy at 298.15 K (kcal/mol): -1656.652625414
Atomization enthalpy at 298.15 K (kcal/mol): -1666.135541422
Atomization free energy at 298.15 K (kcal/mol): -1534.5581992841