Molecule SMILES: C(CO)COC(=O)C=O
Rotational constants A, B, C (GHz): 6.81608, 0.52387, 0.49095
Dipole moment mu (Debye): 4.0933
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 2100.6751
Zero-point vibrational energy (Hartree): 0.132524
Internal energy at 0 K (Hartree): -496.118928
Internal energy at 298.15 K (Hartree): -496.108639
Enthalpy at 298.15 K (Hartree): -496.107695
Free energy at 298.15 K (Hartree): -496.156232
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1646.9400411121
Atomization energy at 298.15 K (kcal/mol): -1655.592135204
Atomization enthalpy at 298.15 K (kcal/mol): -1665.075051212
Atomization free energy at 298.15 K (kcal/mol): -1533.696629427