Molecule SMILES: CN1CC=CC(C1)C#N
Rotational constants A, B, C (GHz): 2.43805, 1.41491, 1.06589
Dipole moment mu (Debye): 4.5673
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1184.5349
Zero-point vibrational energy (Hartree): 0.160762
Internal energy at 0 K (Hartree): -382.084136
Internal energy at 298.15 K (Hartree): -382.075679
Enthalpy at 298.15 K (Hartree): -382.074735
Free energy at 298.15 K (Hartree): -382.11726
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1873.91757652
Atomization energy at 298.15 K (kcal/mol): -1885.497627606
Atomization enthalpy at 298.15 K (kcal/mol): -1896.166535624
Atomization free energy at 298.15 K (kcal/mol): -1745.088096293