Molecule SMILES: CN1CCC1C#N
Rotational constants A, B, C (GHz): 4.41178, 2.17635, 1.58041
Dipole moment mu (Debye): 4.3813
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 780.6982
Zero-point vibrational energy (Hartree): 0.125589
Internal energy at 0 K (Hartree): -304.686259
Internal energy at 298.15 K (Hartree): -304.679244
Enthalpy at 298.15 K (Hartree): -304.678299
Free energy at 298.15 K (Hartree): -304.717258
Heat capacity at 298.15 K (cal/mol K): 25.092
Atomization energy at 0 K (kcal/mol): -1432.284899937
Atomization energy at 298.15 K (kcal/mol): -1441.214353007
Atomization enthalpy at 298.15 K (kcal/mol): -1449.511904514
Atomization free energy at 298.15 K (kcal/mol): -1333.747161667