Molecule SMILES: C1CC(=O)OC2(C1)CC2
Rotational constants A, B, C (GHz): 2.67798, 1.49464, 1.09148
Dipole moment mu (Debye): 4.2571
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1137.3233
Zero-point vibrational energy (Hartree): 0.160246
Internal energy at 0 K (Hartree): -423.063104
Internal energy at 298.15 K (Hartree): -423.055152
Enthalpy at 298.15 K (Hartree): -423.054208
Free energy at 298.15 K (Hartree): -423.095829
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1884.9190643081
Atomization energy at 298.15 K (kcal/mol): -1896.8160074391
Atomization enthalpy at 298.15 K (kcal/mol): -1907.484915457
Atomization free energy at 298.15 K (kcal/mol): -1755.9433744841