Molecule SMILES: O=C1CC2(CCN12)C#N
Rotational constants A, B, C (GHz): 3.12018, 1.41416, 1.16178
Dipole moment mu (Debye): 3.522
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1039.4464
Zero-point vibrational energy (Hartree): 0.113174
Internal energy at 0 K (Hartree): -416.807398
Internal energy at 298.15 K (Hartree): -416.799879
Enthalpy at 298.15 K (Hartree): -416.798934
Free energy at 298.15 K (Hartree): -416.839604
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1564.271377943
Atomization energy at 298.15 K (kcal/mol): -1572.8851939861
Atomization enthalpy at 298.15 K (kcal/mol): -1581.181490475
Atomization free energy at 298.15 K (kcal/mol): -1461.3517443261