Molecule SMILES: COCC(O)C(=O)OC
Rotational constants A, B, C (GHz): 1.983, 1.20142, 0.82819
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1433.2767
Zero-point vibrational energy (Hartree): 0.156033
Internal energy at 0 K (Hartree): -497.312661
Internal energy at 298.15 K (Hartree): -497.301894
Enthalpy at 298.15 K (Hartree): -497.300949
Free energy at 298.15 K (Hartree): -497.350169
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1768.1666222951
Atomization energy at 298.15 K (kcal/mol): -1778.295872573
Atomization enthalpy at 298.15 K (kcal/mol): -1788.964153082
Atomization free energy at 298.15 K (kcal/mol): -1641.680260674