Molecule SMILES: OCC(OCC=O)C=O
Rotational constants A, B, C (GHz): 2.69402, 0.81257, 0.6734
Dipole moment mu (Debye): 1.7524
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1607.5634
Zero-point vibrational energy (Hartree): 0.130749
Internal energy at 0 K (Hartree): -496.087836
Internal energy at 298.15 K (Hartree): -496.077418
Enthalpy at 298.15 K (Hartree): -496.076473
Free energy at 298.15 K (Hartree): -496.12565
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1627.4295312841
Atomization energy at 298.15 K (kcal/mol): -1636.0006767151
Atomization enthalpy at 298.15 K (kcal/mol): -1645.482965214
Atomization free energy at 298.15 K (kcal/mol): -1514.506149189