Molecule SMILES: CNc1cn(cc1N)C
Rotational constants A, B, C (GHz): 2.94146, 1.18974, 0.90206
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1341.6214
Zero-point vibrational energy (Hartree): 0.172025
Internal energy at 0 K (Hartree): -399.342146
Internal energy at 298.15 K (Hartree): -399.332306
Enthalpy at 298.15 K (Hartree): -399.331362
Free energy at 298.15 K (Hartree): -399.376872
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1886.874382352
Atomization energy at 298.15 K (kcal/mol): -1898.4745137261
Atomization enthalpy at 298.15 K (kcal/mol): -1909.736417749
Atomization free energy at 298.15 K (kcal/mol): -1752.056583738