Molecule SMILES: OCC(COC=O)C=O
Rotational constants A, B, C (GHz): 3.5106, 0.73577, 0.65456
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1645.3618
Zero-point vibrational energy (Hartree): 0.132977
Internal energy at 0 K (Hartree): -496.118197
Internal energy at 298.15 K (Hartree): -496.108352
Enthalpy at 298.15 K (Hartree): -496.107408
Free energy at 298.15 K (Hartree): -496.154824
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1646.4813320331
Atomization energy at 298.15 K (kcal/mol): -1655.4120401211
Atomization enthalpy at 298.15 K (kcal/mol): -1664.8949561291
Atomization free energy at 298.15 K (kcal/mol): -1532.813096755