Molecule SMILES: COC(=O)COCC=O
Rotational constants A, B, C (GHz): 7.8635, 0.54794, 0.51722
Dipole moment mu (Debye): 3.9508
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2026.0994
Zero-point vibrational energy (Hartree): 0.131178
Internal energy at 0 K (Hartree): -496.116882
Internal energy at 298.15 K (Hartree): -496.106308
Enthalpy at 298.15 K (Hartree): -496.105364
Free energy at 298.15 K (Hartree): -496.15501
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1645.6561576981
Atomization energy at 298.15 K (kcal/mol): -1654.1294117251
Atomization enthalpy at 298.15 K (kcal/mol): -1663.6123277331
Atomization free energy at 298.15 K (kcal/mol): -1532.929813429