Molecule SMILES: OC12CC1CC1(CC1)C2
Rotational constants A, B, C (GHz): 3.38105, 1.2598, 1.1505
Dipole moment mu (Debye): 1.1885
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1156.8372
Zero-point vibrational energy (Hartree): 0.183394
Internal energy at 0 K (Hartree): -387.07664
Internal energy at 298.15 K (Hartree): -387.068513
Enthalpy at 298.15 K (Hartree): -387.067569
Free energy at 298.15 K (Hartree): -387.108734
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -2029.746258981
Atomization energy at 298.15 K (kcal/mol): -2043.3111210341
Atomization enthalpy at 298.15 K (kcal/mol): -2055.166021062
Atomization free energy at 298.15 K (kcal/mol): -1887.2596728781