Molecule SMILES: CC12CC1CC1OCC21
Rotational constants A, B, C (GHz): 2.68447, 1.68575, 1.36655
Dipole moment mu (Debye): 1.7582
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1039.0613
Zero-point vibrational energy (Hartree): 0.184506
Internal energy at 0 K (Hartree): -387.076985
Internal energy at 298.15 K (Hartree): -387.069307
Enthalpy at 298.15 K (Hartree): -387.068363
Free energy at 298.15 K (Hartree): -387.108667
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -2029.962749586
Atomization energy at 298.15 K (kcal/mol): -2043.8093631801
Atomization enthalpy at 298.15 K (kcal/mol): -2055.664263208
Atomization free energy at 298.15 K (kcal/mol): -1887.2176297751