Molecule SMILES: C(C(CO)C(=O)C=O)O
Rotational constants A, B, C (GHz): 2.28109, 1.08653, 0.89058
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 1326.4064
Zero-point vibrational energy (Hartree): 0.133157
Internal energy at 0 K (Hartree): -496.101664
Internal energy at 298.15 K (Hartree): -496.09174
Enthalpy at 298.15 K (Hartree): -496.090796
Free energy at 298.15 K (Hartree): -496.137875
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1636.1067257361
Atomization energy at 298.15 K (kcal/mol): -1644.9878606131
Atomization enthalpy at 298.15 K (kcal/mol): -1654.4707766211
Atomization free energy at 298.15 K (kcal/mol): -1522.1774467141