Molecule SMILES: CN1CC1C1CC(O)C1
Rotational constants A, B, C (GHz): 4.14547, 0.81983, 0.74574
Dipole moment mu (Debye): 0.7891
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1570.7939
Zero-point vibrational energy (Hartree): 0.193601
Internal energy at 0 K (Hartree): -404.299647
Internal energy at 298.15 K (Hartree): -404.290191
Enthalpy at 298.15 K (Hartree): -404.289247
Free energy at 298.15 K (Hartree): -404.334375
Heat capacity at 298.15 K (cal/mol K): 35.751
Atomization energy at 0 K (kcal/mol): -2020.738367286
Atomization energy at 298.15 K (kcal/mol): -2034.3571951131
Atomization enthalpy at 298.15 K (kcal/mol): -2046.805091146
Atomization free energy at 298.15 K (kcal/mol): -1872.9110520841