Molecule SMILES: OC1CC11CCC=CC1
Rotational constants A, B, C (GHz): 3.24629, 1.22458, 1.04846
Dipole moment mu (Debye): 1.2703
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1211.6924
Zero-point vibrational energy (Hartree): 0.183796
Internal energy at 0 K (Hartree): -387.090318
Internal energy at 298.15 K (Hartree): -387.081931
Enthalpy at 298.15 K (Hartree): -387.080987
Free energy at 298.15 K (Hartree): -387.122933
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -2038.3293270831
Atomization energy at 298.15 K (kcal/mol): -2051.7310367961
Atomization enthalpy at 298.15 K (kcal/mol): -2063.585936824
Atomization free energy at 298.15 K (kcal/mol): -1896.1696731691