Molecule SMILES: c1c(c(co1)OC=O)O
Rotational constants A, B, C (GHz): 3.30922, 1.14066, 0.87184
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1214.5986
Zero-point vibrational energy (Hartree): 0.088295
Internal energy at 0 K (Hartree): -493.727391
Internal energy at 298.15 K (Hartree): -493.719542
Enthalpy at 298.15 K (Hartree): -493.718597
Free energy at 298.15 K (Hartree): -493.760526
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1401.9322896071
Atomization energy at 298.15 K (kcal/mol): -1408.561294683
Atomization enthalpy at 298.15 K (kcal/mol): -1415.671599162
Atomization free energy at 298.15 K (kcal/mol): -1312.8147164451