Molecule SMILES: COC12CC1C(C)CC2
Rotational constants A, B, C (GHz): 3.69386, 1.08921, 0.96646
Dipole moment mu (Debye): 0.9352
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1338.3808
Zero-point vibrational energy (Hartree): 0.205929
Internal energy at 0 K (Hartree): -388.288809
Internal energy at 298.15 K (Hartree): -388.279545
Enthalpy at 298.15 K (Hartree): -388.278601
Free energy at 298.15 K (Hartree): -388.322426
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -2162.5415960881
Atomization energy at 298.15 K (kcal/mol): -2177.1700858961
Atomization enthalpy at 298.15 K (kcal/mol): -2190.210977934
Atomization free energy at 298.15 K (kcal/mol): -2007.63974442