Molecule SMILES: OC1CCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.60082, 1.774, 1.32227
Dipole moment mu (Debye): 2.904
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1004.8385
Zero-point vibrational energy (Hartree): 0.160075
Internal energy at 0 K (Hartree): -422.933858
Internal energy at 298.15 K (Hartree): -422.926287
Enthalpy at 298.15 K (Hartree): -422.925343
Free energy at 298.15 K (Hartree): -422.966041
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1803.8160360941
Atomization energy at 298.15 K (kcal/mol): -1815.952060154
Atomization enthalpy at 298.15 K (kcal/mol): -1826.620968172
Atomization free energy at 298.15 K (kcal/mol): -1674.5002363921