Molecule SMILES: NC1=NC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.6908, 1.43791, 1.25818
Dipole moment mu (Debye): 2.7528
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 975.819
Zero-point vibrational energy (Hartree): 0.128107
Internal energy at 0 K (Hartree): -434.018126
Internal energy at 298.15 K (Hartree): -434.011667
Enthalpy at 298.15 K (Hartree): -434.010723
Free energy at 298.15 K (Hartree): -434.048649
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1547.558303237
Atomization energy at 298.15 K (kcal/mol): -1557.725204055
Atomization enthalpy at 298.15 K (kcal/mol): -1566.615124058
Atomization free energy at 298.15 K (kcal/mol): -1436.588984168