Molecule SMILES: CC1NCC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.02276, 1.62389, 1.1145
Dipole moment mu (Debye): 4.4412
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1063.3272
Zero-point vibrational energy (Hartree): 0.1393
Internal energy at 0 K (Hartree): -414.175264
Internal energy at 298.15 K (Hartree): -414.167765
Enthalpy at 298.15 K (Hartree): -414.16682
Free energy at 298.15 K (Hartree): -414.207325
Heat capacity at 298.15 K (cal/mol K): 28.624
Atomization energy at 0 K (kcal/mol): -1633.8928739841
Atomization energy at 298.15 K (kcal/mol): -1644.295718186
Atomization enthalpy at 298.15 K (kcal/mol): -1653.778006685
Atomization free energy at 298.15 K (kcal/mol): -1517.1510996241