Molecule SMILES: c1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 7.29061, 2.21579, 1.70181
Dipole moment mu (Debye): 2.3094
Isotropic polarizability alpha (Bohr^3): 48.44
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 666.4198
Zero-point vibrational energy (Hartree): 0.07996
Internal energy at 0 K (Hartree): -376.605641
Internal energy at 298.15 K (Hartree): -376.59963
Enthalpy at 298.15 K (Hartree): -376.598686
Free energy at 298.15 K (Hartree): -376.635072
Heat capacity at 298.15 K (cal/mol K): 22.685
Atomization energy at 0 K (kcal/mol): -1109.029913677
Atomization energy at 298.15 K (kcal/mol): -1115.033919789
Atomization enthalpy at 298.15 K (kcal/mol): -1120.960114785
Atomization free energy at 298.15 K (kcal/mol): -1035.738117495