Molecule SMILES: Cc1nc2n(n1)CCN2
Rotational constants A, B, C (GHz): 4.83487, 1.28067, 1.03725
Dipole moment mu (Debye): 3.7374
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1140.9743
Zero-point vibrational energy (Hartree): 0.139954
Internal energy at 0 K (Hartree): -414.222449
Internal energy at 298.15 K (Hartree): -414.214906
Enthalpy at 298.15 K (Hartree): -414.213962
Free energy at 298.15 K (Hartree): -414.254592
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1663.501886149
Atomization energy at 298.15 K (kcal/mol): -1673.877119955
Atomization enthalpy at 298.15 K (kcal/mol): -1683.360035963
Atomization free energy at 298.15 K (kcal/mol): -1546.811567527