Molecule SMILES: CN1CCCN=C1C#N
Rotational constants A, B, C (GHz): 2.73739, 1.45796, 0.99193
Dipole moment mu (Debye): 5.5904
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1179.1999
Zero-point vibrational energy (Hartree): 0.14938
Internal energy at 0 K (Hartree): -398.153276
Internal energy at 298.15 K (Hartree): -398.144564
Enthalpy at 298.15 K (Hartree): -398.143619
Free energy at 298.15 K (Hartree): -398.187014
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1768.699377436
Atomization energy at 298.15 K (kcal/mol): -1779.230233474
Atomization enthalpy at 298.15 K (kcal/mol): -1789.305517978
Atomization free energy at 298.15 K (kcal/mol): -1646.632561702