Molecule SMILES: OCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.66042, 1.76885, 1.64786
Dipole moment mu (Debye): 2.2304
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 818.7967
Zero-point vibrational energy (Hartree): 0.130731
Internal energy at 0 K (Hartree): -383.663924
Internal energy at 298.15 K (Hartree): -383.657202
Enthalpy at 298.15 K (Hartree): -383.656258
Free energy at 298.15 K (Hartree): -383.694847
Heat capacity at 298.15 K (cal/mol K): 26.352
Atomization energy at 0 K (kcal/mol): -1538.6206925501
Atomization energy at 298.15 K (kcal/mol): -1548.62318601
Atomization enthalpy at 298.15 K (kcal/mol): -1557.513733522
Atomization free energy at 298.15 K (kcal/mol): -1431.0123116851