Molecule SMILES: COCCOC(=O)CO
Rotational constants A, B, C (GHz): 4.48482, 0.62299, 0.57248
Dipole moment mu (Debye): 3.8991
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1932.5091
Zero-point vibrational energy (Hartree): 0.156108
Internal energy at 0 K (Hartree): -497.313411
Internal energy at 298.15 K (Hartree): -497.302813
Enthalpy at 298.15 K (Hartree): -497.301869
Free energy at 298.15 K (Hartree): -497.351205
Heat capacity at 298.15 K (cal/mol K): 35.517
Atomization energy at 0 K (kcal/mol): -1768.6372540451
Atomization energy at 298.15 K (kcal/mol): -1778.8725533441
Atomization enthalpy at 298.15 K (kcal/mol): -1789.5414613621
Atomization free energy at 298.15 K (kcal/mol): -1642.330359998