Molecule SMILES: C(c1c([nH]c(n1)O)O)O
Rotational constants A, B, C (GHz): 3.49059, 1.18045, 0.90117
Dipole moment mu (Debye): 1.2513
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1207.0701
Zero-point vibrational energy (Hartree): 0.113693
Internal energy at 0 K (Hartree): -491.115928
Internal energy at 298.15 K (Hartree): -491.107624
Enthalpy at 298.15 K (Hartree): -491.10668
Free energy at 298.15 K (Hartree): -491.148728
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1484.5250241871
Atomization energy at 298.15 K (kcal/mol): -1492.644990647
Atomization enthalpy at 298.15 K (kcal/mol): -1500.941914645
Atomization free energy at 298.15 K (kcal/mol): -1381.4660835721