Molecule SMILES: c1nc(c(c(n1)O)O)O
Rotational constants A, B, C (GHz): 2.51258, 1.88213, 1.07607
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1005.1342
Zero-point vibrational energy (Hartree): 0.09121
Internal energy at 0 K (Hartree): -489.95634
Internal energy at 298.15 K (Hartree): -489.949111
Enthalpy at 298.15 K (Hartree): -489.948167
Free energy at 298.15 K (Hartree): -489.987808
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1384.724737809
Atomization energy at 298.15 K (kcal/mol): -1391.742170956
Atomization enthalpy at 298.15 K (kcal/mol): -1398.853102944
Atomization free energy at 298.15 K (kcal/mol): -1294.200916978