Molecule SMILES: CN1C2C3NC3(C=O)C12
Rotational constants A, B, C (GHz): 2.33609, 1.9118, 1.27366
Dipole moment mu (Debye): 2.5788
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 996.3946
Zero-point vibrational energy (Hartree): 0.135615
Internal energy at 0 K (Hartree): -417.929302
Internal energy at 298.15 K (Hartree): -417.921345
Enthalpy at 298.15 K (Hartree): -417.920401
Free energy at 298.15 K (Hartree): -417.961861
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1640.424615165
Atomization energy at 298.15 K (kcal/mol): -1650.540687754
Atomization enthalpy at 298.15 K (kcal/mol): -1660.023603762
Atomization free energy at 298.15 K (kcal/mol): -1524.355530453