Molecule SMILES: CN1CC1CC1CC1O
Rotational constants A, B, C (GHz): 3.59963, 0.79148, 0.76624
Dipole moment mu (Debye): 1.601
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1597.6885
Zero-point vibrational energy (Hartree): 0.193016
Internal energy at 0 K (Hartree): -404.291464
Internal energy at 298.15 K (Hartree): -404.28169
Enthalpy at 298.15 K (Hartree): -404.280745
Free energy at 298.15 K (Hartree): -404.326756
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -2015.6034611391
Atomization energy at 298.15 K (kcal/mol): -2029.0227411041
Atomization enthalpy at 298.15 K (kcal/mol): -2041.470009628
Atomization free energy at 298.15 K (kcal/mol): -1868.130061013