Molecule SMILES: C(C1CC1)C1CCO1
Rotational constants A, B, C (GHz): 5.30479, 1.14283, 1.02301
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1200.0455
Zero-point vibrational energy (Hartree): 0.177522
Internal energy at 0 K (Hartree): -348.972268
Internal energy at 298.15 K (Hartree): -348.964098
Enthalpy at 298.15 K (Hartree): -348.963154
Free energy at 298.15 K (Hartree): -349.005818
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1868.099940581
Atomization energy at 298.15 K (kcal/mol): -1880.748639494
Atomization enthalpy at 298.15 K (kcal/mol): -1892.011171026
Atomization free energy at 298.15 K (kcal/mol): -1735.654125987