Molecule SMILES: C1C(CO1)C(=O)CO
Rotational constants A, B, C (GHz): 5.64768, 1.1003, 1.05577
Dipole moment mu (Debye): 2.427
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1118.5507
Zero-point vibrational energy (Hartree): 0.129345
Internal energy at 0 K (Hartree): -420.860719
Internal energy at 298.15 K (Hartree): -420.852544
Enthalpy at 298.15 K (Hartree): -420.851599
Free energy at 298.15 K (Hartree): -420.895033
Heat capacity at 298.15 K (cal/mol K): 28.196
Atomization energy at 0 K (kcal/mol): -1525.4354734421
Atomization energy at 298.15 K (kcal/mol): -1534.5255688161
Atomization enthalpy at 298.15 K (kcal/mol): -1543.4154888191
Atomization free energy at 298.15 K (kcal/mol): -1419.698951924