Molecule SMILES: CC1OC11CCC=CC1
Rotational constants A, B, C (GHz): 3.3863, 1.2283, 1.04343
Dipole moment mu (Debye): 1.7063
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1230.1085
Zero-point vibrational energy (Hartree): 0.183003
Internal energy at 0 K (Hartree): -387.098634
Internal energy at 298.15 K (Hartree): -387.090034
Enthalpy at 298.15 K (Hartree): -387.08909
Free energy at 298.15 K (Hartree): -387.131708
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -2043.5476919271
Atomization energy at 298.15 K (kcal/mol): -2056.815742223
Atomization enthalpy at 298.15 K (kcal/mol): -2068.670642251
Atomization free energy at 298.15 K (kcal/mol): -1901.676064644