Molecule SMILES: CCNc1cncnc1
Rotational constants A, B, C (GHz): 5.10188, 0.89904, 0.77299
Dipole moment mu (Debye): 4.3496
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1462.9025
Zero-point vibrational energy (Hartree): 0.149936
Internal energy at 0 K (Hartree): -398.179471
Internal energy at 298.15 K (Hartree): -398.171087
Enthalpy at 298.15 K (Hartree): -398.170143
Free energy at 298.15 K (Hartree): -398.213
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1785.136975691
Atomization energy at 298.15 K (kcal/mol): -1795.873654681
Atomization enthalpy at 298.15 K (kcal/mol): -1805.949566694
Atomization free energy at 298.15 K (kcal/mol): -1662.9390105761