Molecule SMILES: c1nc(c(o1)CO)CO
Rotational constants A, B, C (GHz): 1.883, 1.67498, 0.95788
Dipole moment mu (Debye): 2.3191
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1189.7833
Zero-point vibrational energy (Hartree): 0.124596
Internal energy at 0 K (Hartree): -475.038557
Internal energy at 298.15 K (Hartree): -475.029825
Enthalpy at 298.15 K (Hartree): -475.028881
Free energy at 298.15 K (Hartree): -475.072954
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1584.5781966921
Atomization energy at 298.15 K (kcal/mol): -1593.3187695531
Atomization enthalpy at 298.15 K (kcal/mol): -1602.2086895561
Atomization free energy at 298.15 K (kcal/mol): -1476.1440139831