Molecule SMILES: CC12OC3(C)C1CC23C
Rotational constants A, B, C (GHz): 2.23296, 1.69201, 1.50582
Dipole moment mu (Debye): 1.5524
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1060.9732
Zero-point vibrational energy (Hartree): 0.179912
Internal energy at 0 K (Hartree): -387.028793
Internal energy at 298.15 K (Hartree): -387.019675
Enthalpy at 298.15 K (Hartree): -387.018731
Free energy at 298.15 K (Hartree): -387.061685
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -1999.7218358581
Atomization energy at 298.15 K (kcal/mol): -2012.664836492
Atomization enthalpy at 298.15 K (kcal/mol): -2024.51973652
Atomization free energy at 298.15 K (kcal/mol): -1857.736001937