Molecule SMILES: C1C2CC3=C(N=NN3)N12
Rotational constants A, B, C (GHz): 4.00329, 1.65377, 1.27858
Dipole moment mu (Debye): 5.7282
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 933.0258
Zero-point vibrational energy (Hartree): 0.116784
Internal energy at 0 K (Hartree): -412.947699
Internal energy at 298.15 K (Hartree): -412.941552
Enthalpy at 298.15 K (Hartree): -412.940608
Free energy at 298.15 K (Hartree): -412.978107
Heat capacity at 298.15 K (cal/mol K): 24.785
Atomization energy at 0 K (kcal/mol): -1491.436408313
Atomization energy at 298.15 K (kcal/mol): -1500.9105391951
Atomization enthalpy at 298.15 K (kcal/mol): -1509.207463193
Atomization free energy at 298.15 K (kcal/mol): -1387.0283233481