Molecule SMILES: CN=C1NN=NC(C)=C1
Rotational constants A, B, C (GHz): 3.9358, 1.14062, 0.89419
Dipole moment mu (Debye): 0.4105
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1290.903
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -414.173315
Internal energy at 298.15 K (Hartree): -414.164675
Enthalpy at 298.15 K (Hartree): -414.16373
Free energy at 298.15 K (Hartree): -414.206681
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1632.669858943
Atomization energy at 298.15 K (kcal/mol): -1642.356715376
Atomization enthalpy at 298.15 K (kcal/mol): -1651.839003875
Atomization free energy at 298.15 K (kcal/mol): -1516.746983828