Molecule SMILES: C1C2CC3=C(N=NN3)C12
Rotational constants A, B, C (GHz): 3.96271, 1.57909, 1.2378
Dipole moment mu (Debye): 4.7316
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 973.4401
Zero-point vibrational energy (Hartree): 0.128658
Internal energy at 0 K (Hartree): -396.916699
Internal energy at 298.15 K (Hartree): -396.910415
Enthalpy at 298.15 K (Hartree): -396.909471
Free energy at 298.15 K (Hartree): -396.947221
Heat capacity at 298.15 K (cal/mol K): 25.655
Atomization energy at 0 K (kcal/mol): -1620.587800657
Atomization energy at 298.15 K (kcal/mol): -1630.8651430591
Atomization enthalpy at 298.15 K (kcal/mol): -1639.755063062
Atomization free energy at 298.15 K (kcal/mol): -1509.8738777511