Molecule SMILES: OCC1CC11CC=CC1
Rotational constants A, B, C (GHz): 4.08752, 0.93448, 0.85964
Dipole moment mu (Debye): 1.3728
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1402.1659
Zero-point vibrational energy (Hartree): 0.182772
Internal energy at 0 K (Hartree): -387.081171
Internal energy at 298.15 K (Hartree): -387.07225
Enthalpy at 298.15 K (Hartree): -387.071306
Free energy at 298.15 K (Hartree): -387.11526
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -2032.58950226
Atomization energy at 298.15 K (kcal/mol): -2045.6561221671
Atomization enthalpy at 298.15 K (kcal/mol): -2057.511022195
Atomization free energy at 298.15 K (kcal/mol): -1891.354796612