Molecule SMILES: OC12CC3(CC1)OCC23
Rotational constants A, B, C (GHz): 3.07212, 1.54665, 1.39608
Dipole moment mu (Debye): 2.3984
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 993.0328
Zero-point vibrational energy (Hartree): 0.160214
Internal energy at 0 K (Hartree): -422.916174
Internal energy at 298.15 K (Hartree): -422.908917
Enthalpy at 298.15 K (Hartree): -422.907972
Free energy at 298.15 K (Hartree): -422.947205
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1792.7191669381
Atomization energy at 298.15 K (kcal/mol): -1805.052228824
Atomization enthalpy at 298.15 K (kcal/mol): -1815.720509333
Atomization free energy at 298.15 K (kcal/mol): -1662.680476868