Molecule SMILES: C1C(CO1)(C(=O)CO)O
Rotational constants A, B, C (GHz): 3.33875, 1.08841, 0.93789
Dipole moment mu (Debye): 2.9535
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1247.0574
Zero-point vibrational energy (Hartree): 0.132862
Internal energy at 0 K (Hartree): -496.078084
Internal energy at 298.15 K (Hartree): -496.068689
Enthalpy at 298.15 K (Hartree): -496.067745
Free energy at 298.15 K (Hartree): -496.114147
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1621.3100635161
Atomization energy at 298.15 K (kcal/mol): -1630.523150654
Atomization enthalpy at 298.15 K (kcal/mol): -1640.006066662
Atomization free energy at 298.15 K (kcal/mol): -1507.2879131621