Molecule SMILES: OC1CC11C=CCC1O
Rotational constants A, B, C (GHz): 2.64443, 1.39089, 1.17498
Dipole moment mu (Debye): 1.47
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1123.3384
Zero-point vibrational energy (Hartree): 0.159087
Internal energy at 0 K (Hartree): -423.013424
Internal energy at 298.15 K (Hartree): -423.004854
Enthalpy at 298.15 K (Hartree): -423.003909
Free energy at 298.15 K (Hartree): -423.04649
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1853.7444171881
Atomization energy at 298.15 K (kcal/mol): -1865.2535597571
Atomization enthalpy at 298.15 K (kcal/mol): -1875.921840266
Atomization free energy at 298.15 K (kcal/mol): -1724.982707933