Molecule SMILES: C1C(=CC(=O)CO1)CO
Rotational constants A, B, C (GHz): 2.69191, 1.22508, 0.86444
Dipole moment mu (Debye): 5.0629
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1285.1171
Zero-point vibrational energy (Hartree): 0.135326
Internal energy at 0 K (Hartree): -458.975564
Internal energy at 298.15 K (Hartree): -458.966921
Enthalpy at 298.15 K (Hartree): -458.965977
Free energy at 298.15 K (Hartree): -459.009321
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1693.6536935991
Atomization energy at 298.15 K (kcal/mol): -1703.3392950141
Atomization enthalpy at 298.15 K (kcal/mol): -1712.8222110221
Atomization free energy at 298.15 K (kcal/mol): -1578.4405311631