Molecule SMILES: C1C=C(C(=O)CO1)CO
Rotational constants A, B, C (GHz): 2.56571, 1.37299, 0.92074
Dipole moment mu (Debye): 2.3242
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1221.8255
Zero-point vibrational energy (Hartree): 0.135497
Internal energy at 0 K (Hartree): -458.976921
Internal energy at 298.15 K (Hartree): -458.968295
Enthalpy at 298.15 K (Hartree): -458.967351
Free energy at 298.15 K (Hartree): -459.010571
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1694.5052233121
Atomization energy at 298.15 K (kcal/mol): -1704.20149238
Atomization enthalpy at 298.15 K (kcal/mol): -1713.684408388
Atomization free energy at 298.15 K (kcal/mol): -1579.2249174131