Molecule SMILES: CC1(CN1CC#N)C#N
Rotational constants A, B, C (GHz): 4.03142, 1.00563, 0.93507
Dipole moment mu (Debye): 1.805
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1239.0704
Zero-point vibrational energy (Hartree): 0.123025
Internal energy at 0 K (Hartree): -396.919387
Internal energy at 298.15 K (Hartree): -396.910299
Enthalpy at 298.15 K (Hartree): -396.909355
Free energy at 298.15 K (Hartree): -396.953413
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1622.274544849
Atomization energy at 298.15 K (kcal/mol): -1630.7923520151
Atomization enthalpy at 298.15 K (kcal/mol): -1639.682272018
Atomization free energy at 298.15 K (kcal/mol): -1513.7594134791