Molecule SMILES: CC1CNC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.06437, 1.6024, 1.10064
Dipole moment mu (Debye): 5.0276
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1070.87
Zero-point vibrational energy (Hartree): 0.139694
Internal energy at 0 K (Hartree): -414.176349
Internal energy at 298.15 K (Hartree): -414.16895
Enthalpy at 298.15 K (Hartree): -414.168006
Free energy at 298.15 K (Hartree): -414.208217
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1634.5737212491
Atomization energy at 298.15 K (kcal/mol): -1645.039316351
Atomization enthalpy at 298.15 K (kcal/mol): -1654.522232359
Atomization free energy at 298.15 K (kcal/mol): -1517.710837652