Molecule SMILES: CCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.55152, 1.94248, 1.38597
Dipole moment mu (Debye): 4.7436
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 968.239
Zero-point vibrational energy (Hartree): 0.154198
Internal energy at 0 K (Hartree): -343.980123
Internal energy at 298.15 K (Hartree): -343.971771
Enthalpy at 298.15 K (Hartree): -343.970826
Free energy at 298.15 K (Hartree): -344.012817
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1712.496533851
Atomization energy at 298.15 K (kcal/mol): -1723.2532931291
Atomization enthalpy at 298.15 K (kcal/mol): -1733.329205142
Atomization free energy at 298.15 K (kcal/mol): -1592.524343159