Molecule SMILES: CCOC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.79359, 1.10977, 0.98962
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1263.0588
Zero-point vibrational energy (Hartree): 0.157792
Internal energy at 0 K (Hartree): -422.923819
Internal energy at 298.15 K (Hartree): -422.91559
Enthalpy at 298.15 K (Hartree): -422.914646
Free energy at 298.15 K (Hartree): -422.957386
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1797.5164732431
Atomization energy at 298.15 K (kcal/mol): -1809.2395963811
Atomization enthalpy at 298.15 K (kcal/mol): -1819.908504399
Atomization free energy at 298.15 K (kcal/mol): -1669.069145997