Molecule SMILES: CC1CCC11CC1O
Rotational constants A, B, C (GHz): 2.95646, 1.68423, 1.47045
Dipole moment mu (Debye): 1.182
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 982.3041
Zero-point vibrational energy (Hartree): 0.176188
Internal energy at 0 K (Hartree): -348.977461
Internal energy at 298.15 K (Hartree): -348.968927
Enthalpy at 298.15 K (Hartree): -348.967982
Free energy at 298.15 K (Hartree): -349.010599
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1871.3585948181
Atomization energy at 298.15 K (kcal/mol): -1883.7788804551
Atomization enthalpy at 298.15 K (kcal/mol): -1895.040784478
Atomization free energy at 298.15 K (kcal/mol): -1738.6542465161