Molecule SMILES: CC1CN=C(C#N)N1C
Rotational constants A, B, C (GHz): 2.84132, 1.36091, 1.02332
Dipole moment mu (Debye): 5.2538
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1179.7397
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -398.153458
Internal energy at 298.15 K (Hartree): -398.144331
Enthalpy at 298.15 K (Hartree): -398.143387
Free energy at 298.15 K (Hartree): -398.187681
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -1768.813584074
Atomization energy at 298.15 K (kcal/mol): -1779.0840238771
Atomization enthalpy at 298.15 K (kcal/mol): -1789.15993589
Atomization free energy at 298.15 K (kcal/mol): -1647.051110205