Molecule SMILES: NC1=NN2C3CC3C2=N1
Rotational constants A, B, C (GHz): 5.04266, 1.3575, 1.23074
Dipole moment mu (Debye): 2.5506
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 997.2598
Zero-point vibrational energy (Hartree): 0.115837
Internal energy at 0 K (Hartree): -412.943045
Internal energy at 298.15 K (Hartree): -412.936416
Enthalpy at 298.15 K (Hartree): -412.935471
Free energy at 298.15 K (Hartree): -412.973825
Heat capacity at 298.15 K (cal/mol K): 26.593
Atomization energy at 0 K (kcal/mol): -1488.515981427
Atomization energy at 298.15 K (kcal/mol): -1497.687652971
Atomization enthalpy at 298.15 K (kcal/mol): -1505.98394946
Atomization free energy at 298.15 K (kcal/mol): -1384.34132981