Molecule SMILES: C1C2CNC3=C2N1N=N3
Rotational constants A, B, C (GHz): 3.16151, 2.26587, 1.51665
Dipole moment mu (Debye): 5.1682
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 827.7991
Zero-point vibrational energy (Hartree): 0.115381
Internal energy at 0 K (Hartree): -412.868785
Internal energy at 298.15 K (Hartree): -412.862476
Enthalpy at 298.15 K (Hartree): -412.861532
Free energy at 298.15 K (Hartree): -412.899389
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1441.917163087
Atomization energy at 298.15 K (kcal/mol): -1451.2896375111
Atomization enthalpy at 298.15 K (kcal/mol): -1459.586561509
Atomization free energy at 298.15 K (kcal/mol): -1337.632069886