Molecule SMILES: C(c1c(n[nH]n1)O)O
Rotational constants A, B, C (GHz): 3.33803, 1.86316, 1.2963
Dipole moment mu (Debye): 2.2491
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 886.5495
Zero-point vibrational energy (Hartree): 0.097124
Internal energy at 0 K (Hartree): -431.912378
Internal energy at 298.15 K (Hartree): -431.905024
Enthalpy at 298.15 K (Hartree): -431.90408
Free energy at 298.15 K (Hartree): -431.944757
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1248.715299604
Atomization energy at 298.15 K (kcal/mol): -1255.653666617
Atomization enthalpy at 298.15 K (kcal/mol): -1262.765226114
Atomization free energy at 298.15 K (kcal/mol): -1161.152693744