Molecule SMILES: CN1CC(C1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.36988, 1.34303, 0.99051
Dipole moment mu (Debye): 4.934
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1202.9677
Zero-point vibrational energy (Hartree): 0.123953
Internal energy at 0 K (Hartree): -396.919013
Internal energy at 298.15 K (Hartree): -396.910284
Enthalpy at 298.15 K (Hartree): -396.90934
Free energy at 298.15 K (Hartree): -396.952636
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1622.039856483
Atomization energy at 298.15 K (kcal/mol): -1630.78293938
Atomization enthalpy at 298.15 K (kcal/mol): -1639.672859383
Atomization free energy at 298.15 K (kcal/mol): -1513.271838986