Molecule SMILES: C(C1CN1)N1N=NN=N1
Rotational constants A, B, C (GHz): 3.89312, 1.22814, 1.15367
Dipole moment mu (Debye): 3.7987
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1065.5474
Zero-point vibrational energy (Hartree): 0.114417
Internal energy at 0 K (Hartree): -446.219592
Internal energy at 298.15 K (Hartree): -446.212252
Enthalpy at 298.15 K (Hartree): -446.211307
Free energy at 298.15 K (Hartree): -446.252568
Heat capacity at 298.15 K (cal/mol K): 26.129
Atomization energy at 0 K (kcal/mol): -1364.500750248
Atomization energy at 298.15 K (kcal/mol): -1373.225007875
Atomization enthalpy at 298.15 K (kcal/mol): -1381.521304364
Atomization free energy at 298.15 K (kcal/mol): -1261.087894557