Molecule SMILES: CC1C2CC3OC3CC12
Rotational constants A, B, C (GHz): 2.42162, 1.58348, 1.51564
Dipole moment mu (Debye): 1.838
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1037.5414
Zero-point vibrational energy (Hartree): 0.18495
Internal energy at 0 K (Hartree): -387.074747
Internal energy at 298.15 K (Hartree): -387.066831
Enthalpy at 298.15 K (Hartree): -387.065886
Free energy at 298.15 K (Hartree): -387.10685
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -2028.5583844441
Atomization energy at 298.15 K (kcal/mol): -2042.2556508961
Atomization enthalpy at 298.15 K (kcal/mol): -2054.109923415
Atomization free energy at 298.15 K (kcal/mol): -1886.0774459221