Molecule SMILES: OC12CC3COC(C1)C23
Rotational constants A, B, C (GHz): 3.21337, 1.67198, 1.3594
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 974.657
Zero-point vibrational energy (Hartree): 0.16067
Internal energy at 0 K (Hartree): -423.004863
Internal energy at 298.15 K (Hartree): -422.997509
Enthalpy at 298.15 K (Hartree): -422.996565
Free energy at 298.15 K (Hartree): -423.03639
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1848.3723126391
Atomization energy at 298.15 K (kcal/mol): -1860.6445061521
Atomization enthalpy at 298.15 K (kcal/mol): -1871.31341417
Atomization free energy at 298.15 K (kcal/mol): -1718.6448670331