Molecule SMILES: CC1C2CC3(COC13)C2
Rotational constants A, B, C (GHz): 2.66242, 1.72998, 1.33618
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1042.3563
Zero-point vibrational energy (Hartree): 0.184682
Internal energy at 0 K (Hartree): -387.028498
Internal energy at 298.15 K (Hartree): -387.021124
Enthalpy at 298.15 K (Hartree): -387.02018
Free energy at 298.15 K (Hartree): -387.059809
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1999.5367207031
Atomization energy at 298.15 K (kcal/mol): -2013.5740970331
Atomization enthalpy at 298.15 K (kcal/mol): -2025.428997061
Atomization free energy at 298.15 K (kcal/mol): -1856.558795053