Molecule SMILES: CC1OC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.32844, 1.19378, 1.08474
Dipole moment mu (Debye): 1.6994
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3491
Electronic spatial extent r2 (Bohr^2): 1215.9078
Zero-point vibrational energy (Hartree): 0.182932
Internal energy at 0 K (Hartree): -387.022694
Internal energy at 298.15 K (Hartree): -387.014412
Enthalpy at 298.15 K (Hartree): -387.013467
Free energy at 298.15 K (Hartree): -387.056082
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1995.8946584671
Atomization energy at 298.15 K (kcal/mol): -2009.362256625
Atomization enthalpy at 298.15 K (kcal/mol): -2021.216529144
Atomization free energy at 298.15 K (kcal/mol): -1854.22006901