Molecule SMILES: CC1(O)C2CC11OCC21
Rotational constants A, B, C (GHz): 2.60041, 1.83909, 1.51431
Dipole moment mu (Debye): 2.6152
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 961.1357
Zero-point vibrational energy (Hartree): 0.158042
Internal energy at 0 K (Hartree): -422.878811
Internal energy at 298.15 K (Hartree): -422.870841
Enthalpy at 298.15 K (Hartree): -422.869897
Free energy at 298.15 K (Hartree): -422.910581
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1769.2735481711
Atomization energy at 298.15 K (kcal/mol): -1781.1591961401
Atomization enthalpy at 298.15 K (kcal/mol): -1791.828104158
Atomization free energy at 298.15 K (kcal/mol): -1639.6985872521