Molecule SMILES: CCN=C(C#N)NC=N
Rotational constants A, B, C (GHz): 1.90765, 1.26481, 0.79309
Dipole moment mu (Debye): 2.5446
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1425.1476
Zero-point vibrational energy (Hartree): 0.134998
Internal energy at 0 K (Hartree): -414.197095
Internal energy at 298.15 K (Hartree): -414.187127
Enthalpy at 298.15 K (Hartree): -414.186183
Free energy at 298.15 K (Hartree): -414.233295
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1647.592022963
Atomization energy at 298.15 K (kcal/mol): -1656.445547444
Atomization enthalpy at 298.15 K (kcal/mol): -1665.928463452
Atomization free energy at 298.15 K (kcal/mol): -1533.447508354