Molecule SMILES: CC1NCC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.0552, 1.60517, 1.11042
Dipole moment mu (Debye): 4.577
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1065.7984
Zero-point vibrational energy (Hartree): 0.139335
Internal energy at 0 K (Hartree): -414.17519
Internal energy at 298.15 K (Hartree): -414.167706
Enthalpy at 298.15 K (Hartree): -414.166762
Free energy at 298.15 K (Hartree): -414.207252
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1633.846438318
Atomization energy at 298.15 K (kcal/mol): -1644.2586951551
Atomization enthalpy at 298.15 K (kcal/mol): -1653.741611163
Atomization free energy at 298.15 K (kcal/mol): -1517.105291467