Molecule SMILES: Cc1nnc2n1cc[nH]2
Rotational constants A, B, C (GHz): 3.48825, 1.71697, 1.15895
Dipole moment mu (Debye): 5.8215
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 995.2925
Zero-point vibrational energy (Hartree): 0.115329
Internal energy at 0 K (Hartree): -413.018354
Internal energy at 298.15 K (Hartree): -413.011142
Enthalpy at 298.15 K (Hartree): -413.010198
Free energy at 298.15 K (Hartree): -413.049831
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1535.773056708
Atomization energy at 298.15 K (kcal/mol): -1544.578890505
Atomization enthalpy at 298.15 K (kcal/mol): -1552.875814503
Atomization free energy at 298.15 K (kcal/mol): -1432.035778864