Molecule SMILES: c1c(c(nc(n1)O)N)O
Rotational constants A, B, C (GHz): 3.26784, 1.43339, 0.99667
Dipole moment mu (Debye): 3.3153
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1090.279
Zero-point vibrational energy (Hartree): 0.102924
Internal energy at 0 K (Hartree): -470.079511
Internal energy at 298.15 K (Hartree): -470.07177
Enthalpy at 298.15 K (Hartree): -470.070826
Free energy at 298.15 K (Hartree): -470.111359
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1449.744710353
Atomization energy at 298.15 K (kcal/mol): -1457.329411636
Atomization enthalpy at 298.15 K (kcal/mol): -1465.033339629
Atomization free energy at 298.15 K (kcal/mol): -1352.721778809