Molecule SMILES: CCC1(CCCN1)C#N
Rotational constants A, B, C (GHz): 2.30109, 1.37537, 1.16541
Dipole moment mu (Debye): 4.5803
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1201.0622
Zero-point vibrational energy (Hartree): 0.183953
Internal energy at 0 K (Hartree): -383.294311
Internal energy at 298.15 K (Hartree): -383.284874
Enthalpy at 298.15 K (Hartree): -383.28393
Free energy at 298.15 K (Hartree): -383.329477
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -2005.4616606811
Atomization energy at 298.15 K (kcal/mol): -2018.2038584351
Atomization enthalpy at 298.15 K (kcal/mol): -2030.058758463
Atomization free energy at 298.15 K (kcal/mol): -1864.5425920601