Molecule SMILES: CC1CC2=C(C1)N=NN2
Rotational constants A, B, C (GHz): 4.5238, 1.20073, 0.98484
Dipole moment mu (Debye): 4.7312
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1188.3176
Zero-point vibrational energy (Hartree): 0.151063
Internal energy at 0 K (Hartree): -398.140728
Internal energy at 298.15 K (Hartree): -398.133302
Enthalpy at 298.15 K (Hartree): -398.132358
Free energy at 298.15 K (Hartree): -398.172654
Heat capacity at 298.15 K (cal/mol K): 28.955
Atomization energy at 0 K (kcal/mol): -1760.8253945041
Atomization energy at 298.15 K (kcal/mol): -1772.1632271161
Atomization enthalpy at 298.15 K (kcal/mol): -1782.239139129
Atomization free energy at 298.15 K (kcal/mol): -1637.6215324621