Molecule SMILES: N=C1NCC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.34997, 1.68274, 1.12944
Dipole moment mu (Debye): 7.4029
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 988.2728
Zero-point vibrational energy (Hartree): 0.104998
Internal energy at 0 K (Hartree): -429.04266
Internal energy at 298.15 K (Hartree): -429.035979
Enthalpy at 298.15 K (Hartree): -429.035035
Free energy at 298.15 K (Hartree): -429.073677
Heat capacity at 298.15 K (cal/mol K): 25.821
Atomization energy at 0 K (kcal/mol): -1402.421119118
Atomization energy at 298.15 K (kcal/mol): -1410.670979941
Atomization enthalpy at 298.15 K (kcal/mol): -1418.374907934
Atomization free energy at 298.15 K (kcal/mol): -1304.772561101