Molecule SMILES: OC1CC11CC=CC1O
Rotational constants A, B, C (GHz): 2.47537, 1.47489, 1.16501
Dipole moment mu (Debye): 1.2668
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1115.5889
Zero-point vibrational energy (Hartree): 0.159214
Internal energy at 0 K (Hartree): -423.013048
Internal energy at 298.15 K (Hartree): -423.004512
Enthalpy at 298.15 K (Hartree): -423.003568
Free energy at 298.15 K (Hartree): -423.046211
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1853.5084738041
Atomization energy at 298.15 K (kcal/mol): -1865.038951679
Atomization enthalpy at 298.15 K (kcal/mol): -1875.707859697
Atomization free energy at 298.15 K (kcal/mol): -1724.8076329221