Molecule SMILES: NC1=CNC(=N1)C1CN1
Rotational constants A, B, C (GHz): 3.9523, 1.09916, 0.91719
Dipole moment mu (Debye): 2.8547
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1260.1439
Zero-point vibrational energy (Hartree): 0.139147
Internal energy at 0 K (Hartree): -414.199524
Internal energy at 298.15 K (Hartree): -414.191366
Enthalpy at 298.15 K (Hartree): -414.190422
Free energy at 298.15 K (Hartree): -414.23261
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1649.116242324
Atomization energy at 298.15 K (kcal/mol): -1659.105558095
Atomization enthalpy at 298.15 K (kcal/mol): -1668.588474103
Atomization free energy at 298.15 K (kcal/mol): -1533.017664689