Molecule SMILES: OCC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.26697, 1.44835, 1.25854
Dipole moment mu (Debye): 2.857
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1042.6276
Zero-point vibrational energy (Hartree): 0.160481
Internal energy at 0 K (Hartree): -422.985685
Internal energy at 298.15 K (Hartree): -422.978024
Enthalpy at 298.15 K (Hartree): -422.97708
Free energy at 298.15 K (Hartree): -423.017743
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1836.3379450371
Atomization energy at 298.15 K (kcal/mol): -1848.417493287
Atomization enthalpy at 298.15 K (kcal/mol): -1859.086401305
Atomization free energy at 298.15 K (kcal/mol): -1706.9437067101