Molecule SMILES: C(c1c(nc([nH]1)O)N)O
Rotational constants A, B, C (GHz): 2.39375, 1.33697, 0.89117
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1248.9962
Zero-point vibrational energy (Hartree): 0.125191
Internal energy at 0 K (Hartree): -471.236631
Internal energy at 298.15 K (Hartree): -471.227562
Enthalpy at 298.15 K (Hartree): -471.226618
Free energy at 298.15 K (Hartree): -471.270846
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1547.996304519
Atomization energy at 298.15 K (kcal/mol): -1556.524779338
Atomization enthalpy at 298.15 K (kcal/mol): -1565.414699341
Atomization free energy at 298.15 K (kcal/mol): -1439.087725006