Molecule SMILES: OC1CCC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.02032, 1.59883, 1.14444
Dipole moment mu (Debye): 5.2267
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1030.9391
Zero-point vibrational energy (Hartree): 0.127358
Internal energy at 0 K (Hartree): -434.063411
Internal energy at 298.15 K (Hartree): -434.056052
Enthalpy at 298.15 K (Hartree): -434.055107
Free energy at 298.15 K (Hartree): -434.095493
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1575.975048302
Atomization energy at 298.15 K (kcal/mol): -1585.5771910201
Atomization enthalpy at 298.15 K (kcal/mol): -1594.466483514
Atomization free energy at 298.15 K (kcal/mol): -1465.984015764