Molecule SMILES: CC1OC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.90705, 1.4728, 1.18139
Dipole moment mu (Debye): 1.3525
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1135.9064
Zero-point vibrational energy (Hartree): 0.182942
Internal energy at 0 K (Hartree): -387.076483
Internal energy at 298.15 K (Hartree): -387.068332
Enthalpy at 298.15 K (Hartree): -387.067387
Free energy at 298.15 K (Hartree): -387.108772
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -2029.647740068
Atomization energy at 298.15 K (kcal/mol): -2043.197541905
Atomization enthalpy at 298.15 K (kcal/mol): -2055.051814424
Atomization free energy at 298.15 K (kcal/mol): -1887.28351822