Molecule SMILES: C1CCC(CC1)CC#N
Rotational constants A, B, C (GHz): 3.54773, 0.92587, 0.78136
Dipole moment mu (Debye): 4.1294
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1484.7154
Zero-point vibrational energy (Hartree): 0.196999
Internal energy at 0 K (Hartree): -367.263239
Internal energy at 298.15 K (Hartree): -367.254527
Enthalpy at 298.15 K (Hartree): -367.253583
Free energy at 298.15 K (Hartree): -367.296829
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2134.567872377
Atomization energy at 298.15 K (kcal/mol): -2148.654194409
Atomization enthalpy at 298.15 K (kcal/mol): -2161.102090442
Atomization free energy at 298.15 K (kcal/mol): -1986.282475605