Molecule SMILES: CC1NC(N)=NC1C#N
Rotational constants A, B, C (GHz): 2.92299, 1.29861, 1.01575
Dipole moment mu (Debye): 6.14
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1169.0993
Zero-point vibrational energy (Hartree): 0.138028
Internal energy at 0 K (Hartree): -414.225106
Internal energy at 298.15 K (Hartree): -414.216533
Enthalpy at 298.15 K (Hartree): -414.215589
Free energy at 298.15 K (Hartree): -414.258454
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1665.169177562
Atomization energy at 298.15 K (kcal/mol): -1674.898077098
Atomization enthalpy at 298.15 K (kcal/mol): -1684.380993106
Atomization free energy at 298.15 K (kcal/mol): -1549.235007285