Molecule SMILES: O=C1NCC2C3NC3C12
Rotational constants A, B, C (GHz): 2.85445, 1.79723, 1.39996
Dipole moment mu (Debye): 4.4155
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 940.6687
Zero-point vibrational energy (Hartree): 0.139546
Internal energy at 0 K (Hartree): -417.998229
Internal energy at 298.15 K (Hartree): -417.991358
Enthalpy at 298.15 K (Hartree): -417.990414
Free energy at 298.15 K (Hartree): -418.029532
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1683.676928008
Atomization energy at 298.15 K (kcal/mol): -1694.474475371
Atomization enthalpy at 298.15 K (kcal/mol): -1703.957391379
Atomization free energy at 298.15 K (kcal/mol): -1566.8196919921