Molecule SMILES: CCN1CCC1C#N
Rotational constants A, B, C (GHz): 3.24768, 1.44885, 1.08555
Dipole moment mu (Debye): 4.3802
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1110.9482
Zero-point vibrational energy (Hartree): 0.154009
Internal energy at 0 K (Hartree): -343.977309
Internal energy at 298.15 K (Hartree): -343.968985
Enthalpy at 298.15 K (Hartree): -343.968041
Free energy at 298.15 K (Hartree): -344.010405
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1710.730723525
Atomization energy at 298.15 K (kcal/mol): -1721.505053055
Atomization enthalpy at 298.15 K (kcal/mol): -1731.581592577
Atomization free energy at 298.15 K (kcal/mol): -1591.010791451