Molecule SMILES: CNc1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.31622, 1.16313, 0.87156
Dipole moment mu (Debye): 2.9726
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1287.3134
Zero-point vibrational energy (Hartree): 0.124808
Internal energy at 0 K (Hartree): -471.230088
Internal energy at 298.15 K (Hartree): -471.221033
Enthalpy at 298.15 K (Hartree): -471.220089
Free energy at 298.15 K (Hartree): -471.263705
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1543.8905131321
Atomization energy at 298.15 K (kcal/mol): -1552.427773077
Atomization enthalpy at 298.15 K (kcal/mol): -1561.31769308
Atomization free energy at 298.15 K (kcal/mol): -1434.606683237