Molecule SMILES: c1c(nc(c(n1)O)N)O
Rotational constants A, B, C (GHz): 3.1958, 1.45043, 0.99822
Dipole moment mu (Debye): 2.2249
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1089.3882
Zero-point vibrational energy (Hartree): 0.102878
Internal energy at 0 K (Hartree): -470.078318
Internal energy at 298.15 K (Hartree): -470.070793
Enthalpy at 298.15 K (Hartree): -470.069849
Free energy at 298.15 K (Hartree): -470.109907
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1448.996092116
Atomization energy at 298.15 K (kcal/mol): -1456.716335343
Atomization enthalpy at 298.15 K (kcal/mol): -1464.420263336
Atomization free energy at 298.15 K (kcal/mol): -1351.810635741