Molecule SMILES: CCN=CNC(=N)C#N
Rotational constants A, B, C (GHz): 5.14546, 0.65998, 0.5892
Dipole moment mu (Debye): 2.4328
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1821.2347
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -414.20653
Internal energy at 298.15 K (Hartree): -414.19687
Enthalpy at 298.15 K (Hartree): -414.195926
Free energy at 298.15 K (Hartree): -414.242009
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1653.512570378
Atomization energy at 298.15 K (kcal/mol): -1662.559367631
Atomization enthalpy at 298.15 K (kcal/mol): -1672.042283639
Atomization free energy at 298.15 K (kcal/mol): -1538.91562178