Molecule SMILES: CC1CNC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.02092, 1.62137, 1.10593
Dipole moment mu (Debye): 5.0609
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1068.2289
Zero-point vibrational energy (Hartree): 0.139399
Internal energy at 0 K (Hartree): -414.176714
Internal energy at 298.15 K (Hartree): -414.169226
Enthalpy at 298.15 K (Hartree): -414.168282
Free energy at 298.15 K (Hartree): -414.208692
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1634.802762034
Atomization energy at 298.15 K (kcal/mol): -1645.212508835
Atomization enthalpy at 298.15 K (kcal/mol): -1654.695424843
Atomization free energy at 298.15 K (kcal/mol): -1518.008904427