Molecule SMILES: C(C(=O)COC=O)O
Rotational constants A, B, C (GHz): 6.51124, 0.95099, 0.85568
Dipole moment mu (Debye): 6.7861
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1253.1134
Zero-point vibrational energy (Hartree): 0.103625
Internal energy at 0 K (Hartree): -456.82865
Internal energy at 298.15 K (Hartree): -456.819858
Enthalpy at 298.15 K (Hartree): -456.818913
Free energy at 298.15 K (Hartree): -456.863108
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1368.9786544721
Atomization energy at 298.15 K (kcal/mol): -1375.903843796
Atomization enthalpy at 298.15 K (kcal/mol): -1383.6077717891
Atomization free energy at 298.15 K (kcal/mol): -1276.44743235