Molecule SMILES: CN1CC1C1CC1(C)C
Rotational constants A, B, C (GHz): 3.08964, 0.9473, 0.87358
Dipole moment mu (Debye): 1.3457
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1497.3881
Zero-point vibrational energy (Hartree): 0.215642
Internal energy at 0 K (Hartree): -368.373507
Internal energy at 298.15 K (Hartree): -368.363177
Enthalpy at 298.15 K (Hartree): -368.362233
Free energy at 298.15 K (Hartree): -368.408933
Heat capacity at 298.15 K (cal/mol K): 38.976
Atomization energy at 0 K (kcal/mol): -2203.419414875
Atomization energy at 298.15 K (kcal/mol): -2218.2675328331
Atomization enthalpy at 298.15 K (kcal/mol): -2231.901420876
Atomization free energy at 298.15 K (kcal/mol): -2042.915162855