Molecule SMILES: Cn1cnc2c1nco2
Rotational constants A, B, C (GHz): 3.51, 1.73881, 1.17137
Dipole moment mu (Debye): 3.039
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 970.887
Zero-point vibrational energy (Hartree): 0.104319
Internal energy at 0 K (Hartree): -432.899193
Internal energy at 298.15 K (Hartree): -432.892353
Enthalpy at 298.15 K (Hartree): -432.891409
Free energy at 298.15 K (Hartree): -432.930832
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1473.269395254
Atomization energy at 298.15 K (kcal/mol): -1481.420109655
Atomization enthalpy at 298.15 K (kcal/mol): -1489.124037648
Atomization free energy at 298.15 K (kcal/mol): -1376.371338001