Molecule SMILES: CC1(CCCN1)C#N
Rotational constants A, B, C (GHz): 2.88833, 1.83489, 1.598
Dipole moment mu (Debye): 4.7616
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 910.3853
Zero-point vibrational energy (Hartree): 0.155569
Internal energy at 0 K (Hartree): -344.005794
Internal energy at 298.15 K (Hartree): -343.99779
Enthalpy at 298.15 K (Hartree): -343.996846
Free energy at 298.15 K (Hartree): -344.038711
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1728.60531739
Atomization energy at 298.15 K (kcal/mol): -1739.5804498001
Atomization enthalpy at 298.15 K (kcal/mol): -1749.656989322
Atomization free energy at 298.15 K (kcal/mol): -1608.773061205