Molecule SMILES: CC1CC2=C(NN=N2)N1
Rotational constants A, B, C (GHz): 3.94846, 1.34215, 1.12486
Dipole moment mu (Debye): 5.2994
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1083.0866
Zero-point vibrational energy (Hartree): 0.139352
Internal energy at 0 K (Hartree): -414.17899
Internal energy at 298.15 K (Hartree): -414.171622
Enthalpy at 298.15 K (Hartree): -414.170678
Free energy at 298.15 K (Hartree): -414.210904
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1636.230972518
Atomization energy at 298.15 K (kcal/mol): -1646.7160203991
Atomization enthalpy at 298.15 K (kcal/mol): -1656.1989364071
Atomization free energy at 298.15 K (kcal/mol): -1519.3969543351