Molecule SMILES: C(C1CN1)C1=CN=NN1
Rotational constants A, B, C (GHz): 5.20255, 0.96268, 0.84155
Dipole moment mu (Debye): 5.3757
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1324.1658
Zero-point vibrational energy (Hartree): 0.139097
Internal energy at 0 K (Hartree): -414.157825
Internal energy at 298.15 K (Hartree): -414.150178
Enthalpy at 298.15 K (Hartree): -414.149234
Free energy at 298.15 K (Hartree): -414.190842
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1622.949744533
Atomization energy at 298.15 K (kcal/mol): -1633.259717403
Atomization enthalpy at 298.15 K (kcal/mol): -1642.742633411
Atomization free energy at 298.15 K (kcal/mol): -1506.807868777