Molecule SMILES: Cc1nnc2n1nco2
Rotational constants A, B, C (GHz): 3.56145, 1.76985, 1.19109
Dipole moment mu (Debye): 4.4598
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 946.2122
Zero-point vibrational energy (Hartree): 0.09141
Internal energy at 0 K (Hartree): -448.918921
Internal energy at 298.15 K (Hartree): -448.912278
Enthalpy at 298.15 K (Hartree): -448.911334
Free energy at 298.15 K (Hartree): -448.950161
Heat capacity at 298.15 K (cal/mol K): 24.522
Atomization energy at 0 K (kcal/mol): -1337.044721462
Atomization energy at 298.15 K (kcal/mol): -1344.429874883
Atomization enthalpy at 298.15 K (kcal/mol): -1351.540806871
Atomization free energy at 298.15 K (kcal/mol): -1246.273662085