Molecule SMILES: OC1CC2=C(C1)N=NN2
Rotational constants A, B, C (GHz): 3.80829, 1.34081, 1.13792
Dipole moment mu (Debye): 3.7422
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1051.5323
Zero-point vibrational energy (Hartree): 0.1275
Internal energy at 0 K (Hartree): -434.0647
Internal energy at 298.15 K (Hartree): -434.057638
Enthalpy at 298.15 K (Hartree): -434.056694
Free energy at 298.15 K (Hartree): -434.096328
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1576.7839074031
Atomization energy at 298.15 K (kcal/mol): -1586.572420294
Atomization enthalpy at 298.15 K (kcal/mol): -1595.462340297
Atomization free energy at 298.15 K (kcal/mol): -1466.5079857791