Molecule SMILES: O=C1NN=C(N1)C1CN1
Rotational constants A, B, C (GHz): 5.67136, 0.98301, 0.89031
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1249.7706
Zero-point vibrational energy (Hartree): 0.115471
Internal energy at 0 K (Hartree): -450.141211
Internal energy at 298.15 K (Hartree): -450.133554
Enthalpy at 298.15 K (Hartree): -450.132609
Free energy at 298.15 K (Hartree): -450.174021
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1476.191077158
Atomization energy at 298.15 K (kcal/mol): -1484.717041941
Atomization enthalpy at 298.15 K (kcal/mol): -1493.01333843
Atomization free energy at 298.15 K (kcal/mol): -1373.034245139