Molecule SMILES: CNc1nc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.32207, 1.17744, 0.88286
Dipole moment mu (Debye): 1.2623
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1274.5171
Zero-point vibrational energy (Hartree): 0.124678
Internal energy at 0 K (Hartree): -471.224406
Internal energy at 298.15 K (Hartree): -471.215237
Enthalpy at 298.15 K (Hartree): -471.214293
Free energy at 298.15 K (Hartree): -471.258329
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1540.325006994
Atomization energy at 298.15 K (kcal/mol): -1548.790730913
Atomization enthalpy at 298.15 K (kcal/mol): -1557.680650916
Atomization free energy at 298.15 K (kcal/mol): -1431.233194853