Molecule SMILES: CC1N=CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.3453, 1.79164, 1.45754
Dipole moment mu (Debye): 3.6866
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 958.3619
Zero-point vibrational energy (Hartree): 0.125608
Internal energy at 0 K (Hartree): -396.920934
Internal energy at 298.15 K (Hartree): -396.913286
Enthalpy at 298.15 K (Hartree): -396.912342
Free energy at 298.15 K (Hartree): -396.953012
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1623.245301272
Atomization energy at 298.15 K (kcal/mol): -1632.6667213981
Atomization enthalpy at 298.15 K (kcal/mol): -1641.556641401
Atomization free energy at 298.15 K (kcal/mol): -1513.50778237