Molecule SMILES: CN1CCC11CC1C#N
Rotational constants A, B, C (GHz): 2.62512, 1.40715, 1.10288
Dipole moment mu (Debye): 4.0975
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1150.9556
Zero-point vibrational energy (Hartree): 0.15907
Internal energy at 0 K (Hartree): -382.044276
Internal energy at 298.15 K (Hartree): -382.035491
Enthalpy at 298.15 K (Hartree): -382.034547
Free energy at 298.15 K (Hartree): -382.077662
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1848.9050677801
Atomization energy at 298.15 K (kcal/mol): -1860.279295914
Atomization enthalpy at 298.15 K (kcal/mol): -1870.948203932
Atomization free energy at 298.15 K (kcal/mol): -1720.239994911