Molecule SMILES: CNc1c(nc(o1)O)N
Rotational constants A, B, C (GHz): 2.4555, 1.39443, 0.93211
Dipole moment mu (Debye): 1.3181
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1223.9567
Zero-point vibrational energy (Hartree): 0.125271
Internal energy at 0 K (Hartree): -471.229558
Internal energy at 298.15 K (Hartree): -471.220811
Enthalpy at 298.15 K (Hartree): -471.219867
Free energy at 298.15 K (Hartree): -471.262994
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1543.557933362
Atomization energy at 298.15 K (kcal/mol): -1552.288466079
Atomization enthalpy at 298.15 K (kcal/mol): -1561.1783860821
Atomization free energy at 298.15 K (kcal/mol): -1434.160524338