Molecule SMILES: OC1C2OC3CCC3C12
Rotational constants A, B, C (GHz): 2.67678, 1.74003, 1.60522
Dipole moment mu (Debye): 1.6518
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 942.6233
Zero-point vibrational energy (Hartree): 0.161221
Internal energy at 0 K (Hartree): -422.990162
Internal energy at 298.15 K (Hartree): -422.982916
Enthalpy at 298.15 K (Hartree): -422.981972
Free energy at 298.15 K (Hartree): -423.021721
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1839.1473028301
Atomization energy at 298.15 K (kcal/mol): -1851.487267315
Atomization enthalpy at 298.15 K (kcal/mol): -1862.156175333
Atomization free energy at 298.15 K (kcal/mol): -1709.439937512