Molecule SMILES: CC1(O)CC=CC11CC1
Rotational constants A, B, C (GHz): 2.112, 1.84343, 1.36905
Dipole moment mu (Debye): 1.2393
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1061.1242
Zero-point vibrational energy (Hartree): 0.181966
Internal energy at 0 K (Hartree): -387.091935
Internal energy at 298.15 K (Hartree): -387.08318
Enthalpy at 298.15 K (Hartree): -387.082235
Free energy at 298.15 K (Hartree): -387.124602
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -2039.344009136
Atomization energy at 298.15 K (kcal/mol): -2052.5147955371
Atomization enthalpy at 298.15 K (kcal/mol): -2064.369068056
Atomization free energy at 298.15 K (kcal/mol): -1897.21698569