Molecule SMILES: c1(nc(nc(n1)O)O)O
Rotational constants A, B, C (GHz): 2.06485, 2.02195, 1.02159
Dipole moment mu (Debye): 2.7396
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1037.6031
Zero-point vibrational energy (Hartree): 0.080861
Internal energy at 0 K (Hartree): -506.042677
Internal energy at 298.15 K (Hartree): -506.036022
Enthalpy at 298.15 K (Hartree): -506.035078
Free energy at 298.15 K (Hartree): -506.073878
Heat capacity at 298.15 K (cal/mol K): 25.508
Atomization energy at 0 K (kcal/mol): -1290.2978109981
Atomization energy at 298.15 K (kcal/mol): -1296.786254058
Atomization enthalpy at 298.15 K (kcal/mol): -1303.304190041
Atomization free energy at 298.15 K (kcal/mol): -1205.983819231