Molecule SMILES: CC1(Cc2n1nnc2)C
Rotational constants A, B, C (GHz): 3.36179, 1.38831, 1.25957
Dipole moment mu (Debye): 5.3661
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1066.6246
Zero-point vibrational energy (Hartree): 0.148329
Internal energy at 0 K (Hartree): -398.105886
Internal energy at 298.15 K (Hartree): -398.097855
Enthalpy at 298.15 K (Hartree): -398.09691
Free energy at 298.15 K (Hartree): -398.138316
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1738.9617259261
Atomization energy at 298.15 K (kcal/mol): -1749.9199155931
Atomization enthalpy at 298.15 K (kcal/mol): -1759.995200097
Atomization free energy at 298.15 K (kcal/mol): -1616.0741284201