Molecule SMILES: C1C2C=CC3=C2N1N=N3
Rotational constants A, B, C (GHz): 3.35265, 2.34217, 1.5685
Dipole moment mu (Debye): 4.6856
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 792.4615
Zero-point vibrational energy (Hartree): 0.103469
Internal energy at 0 K (Hartree): -395.627427
Internal energy at 298.15 K (Hartree): -395.621649
Enthalpy at 298.15 K (Hartree): -395.620705
Free energy at 298.15 K (Hartree): -395.657264
Heat capacity at 298.15 K (cal/mol K): 23.732
Atomization energy at 0 K (kcal/mol): -1439.4096371231
Atomization energy at 298.15 K (kcal/mol): -1448.2273935911
Atomization enthalpy at 298.15 K (kcal/mol): -1455.931321584
Atomization free energy at 298.15 K (kcal/mol): -1341.6368323241