Molecule SMILES: c1c(c(nc(n1)O)O)O
Rotational constants A, B, C (GHz): 3.2645, 1.44274, 1.00055
Dipole moment mu (Debye): 3.7693
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1068.8495
Zero-point vibrational energy (Hartree): 0.090973
Internal energy at 0 K (Hartree): -489.957371
Internal energy at 298.15 K (Hartree): -489.95012
Enthalpy at 298.15 K (Hartree): -489.949176
Free energy at 298.15 K (Hartree): -489.98888
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1385.3716995881
Atomization energy at 298.15 K (kcal/mol): -1392.3753275371
Atomization enthalpy at 298.15 K (kcal/mol): -1399.4862595251
Atomization free energy at 298.15 K (kcal/mol): -1294.873606626