Molecule SMILES: c1c(nc(nc1O)O)O
Rotational constants A, B, C (GHz): 2.07992, 1.87697, 0.98662
Dipole moment mu (Debye): 1.4057
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1081.5795
Zero-point vibrational energy (Hartree): 0.091933
Internal energy at 0 K (Hartree): -489.980467
Internal energy at 298.15 K (Hartree): -489.973556
Enthalpy at 298.15 K (Hartree): -489.972612
Free energy at 298.15 K (Hartree): -490.011775
Heat capacity at 298.15 K (cal/mol K): 27.083
Atomization energy at 0 K (kcal/mol): -1399.864647452
Atomization energy at 298.15 K (kcal/mol): -1407.081628461
Atomization enthalpy at 298.15 K (kcal/mol): -1414.192560449
Atomization free energy at 298.15 K (kcal/mol): -1309.240425181