Molecule SMILES: CN=C(C#N)NCC#N
Rotational constants A, B, C (GHz): 3.30977, 0.83335, 0.67261
Dipole moment mu (Debye): 2.8115
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1564.6061
Zero-point vibrational energy (Hartree): 0.111356
Internal energy at 0 K (Hartree): -413.004377
Internal energy at 298.15 K (Hartree): -412.994618
Enthalpy at 298.15 K (Hartree): -412.993674
Free energy at 298.15 K (Hartree): -413.040231
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -1527.002363415
Atomization energy at 298.15 K (kcal/mol): -1534.209931789
Atomization enthalpy at 298.15 K (kcal/mol): -1542.506855787
Atomization free energy at 298.15 K (kcal/mol): -1426.011692464