Molecule SMILES: OCCC(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.97054, 0.76442, 0.63839
Dipole moment mu (Debye): 0.679
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1703.7545
Zero-point vibrational energy (Hartree): 0.155948
Internal energy at 0 K (Hartree): -497.301881
Internal energy at 298.15 K (Hartree): -497.291263
Enthalpy at 298.15 K (Hartree): -497.290318
Free energy at 298.15 K (Hartree): -497.338759
Heat capacity at 298.15 K (cal/mol K): 37.035
Atomization energy at 0 K (kcal/mol): -1761.4020752751
Atomization energy at 298.15 K (kcal/mol): -1771.6248243941
Atomization enthalpy at 298.15 K (kcal/mol): -1782.2931049031
Atomization free energy at 298.15 K (kcal/mol): -1634.520382984