Molecule SMILES: CCN1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.37518, 1.2342, 0.93799
Dipole moment mu (Debye): 4.8247
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1268.4304
Zero-point vibrational energy (Hartree): 0.12294
Internal energy at 0 K (Hartree): -396.917006
Internal energy at 298.15 K (Hartree): -396.907872
Enthalpy at 298.15 K (Hartree): -396.906928
Free energy at 298.15 K (Hartree): -396.951232
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1620.7804459201
Atomization energy at 298.15 K (kcal/mol): -1629.2693876721
Atomization enthalpy at 298.15 K (kcal/mol): -1638.159307675
Atomization free energy at 298.15 K (kcal/mol): -1512.39081635