Molecule SMILES: N=C1CC2=C(N1)C=NN2
Rotational constants A, B, C (GHz): 5.03784, 1.27846, 1.02766
Dipole moment mu (Debye): 0.3662
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1081.3345
Zero-point vibrational energy (Hartree): 0.116823
Internal energy at 0 K (Hartree): -413.008516
Internal energy at 298.15 K (Hartree): -413.001574
Enthalpy at 298.15 K (Hartree): -413.00063
Free energy at 298.15 K (Hartree): -413.039817
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1529.599623166
Atomization energy at 298.15 K (kcal/mol): -1538.574884393
Atomization enthalpy at 298.15 K (kcal/mol): -1546.871808391
Atomization free energy at 298.15 K (kcal/mol): -1425.7519037381