Molecule SMILES: CC1CC2=C(N)N=NN12
Rotational constants A, B, C (GHz): 3.7528, 1.29081, 1.03037
Dipole moment mu (Debye): 4.7298
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1159.5899
Zero-point vibrational energy (Hartree): 0.137835
Internal energy at 0 K (Hartree): -414.153815
Internal energy at 298.15 K (Hartree): -414.145751
Enthalpy at 298.15 K (Hartree): -414.144807
Free energy at 298.15 K (Hartree): -414.186525
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1620.433433443
Atomization energy at 298.15 K (kcal/mol): -1630.4817350601
Atomization enthalpy at 298.15 K (kcal/mol): -1639.9646510681
Atomization free energy at 298.15 K (kcal/mol): -1504.0989124241