Molecule SMILES: C1C2C3NC3C3(CN3)C12
Rotational constants A, B, C (GHz): 2.82297, 1.75993, 1.38211
Dipole moment mu (Debye): 2.918
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 985.5385
Zero-point vibrational energy (Hartree): 0.162357
Internal energy at 0 K (Hartree): -382.004387
Internal energy at 298.15 K (Hartree): -381.99741
Enthalpy at 298.15 K (Hartree): -381.996466
Free energy at 298.15 K (Hartree): -382.035495
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1823.874361279
Atomization energy at 298.15 K (kcal/mol): -1836.3831256851
Atomization enthalpy at 298.15 K (kcal/mol): -1847.052033703
Atomization free energy at 298.15 K (kcal/mol): -1693.7798229081