Molecule SMILES: OC1C2CC3OCC1C23
Rotational constants A, B, C (GHz): 2.56385, 1.8989, 1.57249
Dipole moment mu (Debye): 2.442
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 928.9313
Zero-point vibrational energy (Hartree): 0.161856
Internal energy at 0 K (Hartree): -423.000836
Internal energy at 298.15 K (Hartree): -422.993698
Enthalpy at 298.15 K (Hartree): -422.992754
Free energy at 298.15 K (Hartree): -423.032394
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1845.845333896
Atomization energy at 298.15 K (kcal/mol): -1858.253069353
Atomization enthalpy at 298.15 K (kcal/mol): -1868.921977371
Atomization free energy at 298.15 K (kcal/mol): -1716.137341069