Molecule SMILES: CC1CCC1C1CO1
Rotational constants A, B, C (GHz): 3.53409, 1.62957, 1.34263
Dipole moment mu (Debye): 1.6631
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 995.1431
Zero-point vibrational energy (Hartree): 0.177129
Internal energy at 0 K (Hartree): -348.973644
Internal energy at 298.15 K (Hartree): -348.965515
Enthalpy at 298.15 K (Hartree): -348.964571
Free energy at 298.15 K (Hartree): -349.006267
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1868.963392965
Atomization energy at 298.15 K (kcal/mol): -1881.637819747
Atomization enthalpy at 298.15 K (kcal/mol): -1892.900351279
Atomization free energy at 298.15 K (kcal/mol): -1735.935877528