Molecule SMILES: C(C=O)OCC(=O)CO
Rotational constants A, B, C (GHz): 3.21139, 0.71281, 0.63238
Dipole moment mu (Debye): 2.3906
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1703.9156
Zero-point vibrational energy (Hartree): 0.131007
Internal energy at 0 K (Hartree): -496.096902
Internal energy at 298.15 K (Hartree): -496.086659
Enthalpy at 298.15 K (Hartree): -496.085715
Free energy at 298.15 K (Hartree): -496.134585
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1633.1185278781
Atomization energy at 298.15 K (kcal/mol): -1641.799487384
Atomization enthalpy at 298.15 K (kcal/mol): -1651.282403392
Atomization free energy at 298.15 K (kcal/mol): -1520.1129421041