Molecule SMILES: CNC1(CCCC1)C#N
Rotational constants A, B, C (GHz): 2.32921, 1.37952, 1.17553
Dipole moment mu (Debye): 4.3387
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1190.8601
Zero-point vibrational energy (Hartree): 0.183833
Internal energy at 0 K (Hartree): -383.289382
Internal energy at 298.15 K (Hartree): -383.279893
Enthalpy at 298.15 K (Hartree): -383.278949
Free energy at 298.15 K (Hartree): -383.324224
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -2002.36866882
Atomization energy at 298.15 K (kcal/mol): -2015.0782361061
Atomization enthalpy at 298.15 K (kcal/mol): -2026.933136134
Atomization free energy at 298.15 K (kcal/mol): -1861.2462872831