Molecule SMILES: CC1(CN1)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.69265, 1.25372, 1.04417
Dipole moment mu (Debye): 5.8515
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1143.8131
Zero-point vibrational energy (Hartree): 0.138187
Internal energy at 0 K (Hartree): -414.166459
Internal energy at 298.15 K (Hartree): -414.158663
Enthalpy at 298.15 K (Hartree): -414.157719
Free energy at 298.15 K (Hartree): -414.199088
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1628.367657239
Atomization energy at 298.15 K (kcal/mol): -1638.584131268
Atomization enthalpy at 298.15 K (kcal/mol): -1648.067047276
Atomization free energy at 298.15 K (kcal/mol): -1511.9823079911