Molecule SMILES: OCC(O)COCC=O
Rotational constants A, B, C (GHz): 6.74156, 0.52555, 0.50113
Dipole moment mu (Debye): 0.8548
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 2091.2252
Zero-point vibrational energy (Hartree): 0.155227
Internal energy at 0 K (Hartree): -497.28296
Internal energy at 298.15 K (Hartree): -497.272204
Enthalpy at 298.15 K (Hartree): -497.27126
Free energy at 298.15 K (Hartree): -497.320609
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -1749.5289774861
Atomization energy at 298.15 K (kcal/mol): -1759.665130363
Atomization enthalpy at 298.15 K (kcal/mol): -1770.334038381
Atomization free energy at 298.15 K (kcal/mol): -1623.1310946341