Molecule SMILES: C1C2CC3=C(NN=N3)N12
Rotational constants A, B, C (GHz): 4.01929, 1.6464, 1.2755
Dipole moment mu (Debye): 4.0413
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 933.9804
Zero-point vibrational energy (Hartree): 0.116742
Internal energy at 0 K (Hartree): -412.949053
Internal energy at 298.15 K (Hartree): -412.942894
Enthalpy at 298.15 K (Hartree): -412.941949
Free energy at 298.15 K (Hartree): -412.97946
Heat capacity at 298.15 K (cal/mol K): 24.892
Atomization energy at 0 K (kcal/mol): -1492.286055499
Atomization energy at 298.15 K (kcal/mol): -1501.7526562731
Atomization enthalpy at 298.15 K (kcal/mol): -1510.0489527621
Atomization free energy at 298.15 K (kcal/mol): -1387.8773430251