Molecule SMILES: CC12COCC3OC1C23
Rotational constants A, B, C (GHz): 2.69929, 1.89175, 1.39634
Dipole moment mu (Debye): 2.5757
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 975.637
Zero-point vibrational energy (Hartree): 0.160437
Internal energy at 0 K (Hartree): -422.982696
Internal energy at 298.15 K (Hartree): -422.975308
Enthalpy at 298.15 K (Hartree): -422.974363
Free energy at 298.15 K (Hartree): -423.014052
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1834.462320636
Atomization energy at 298.15 K (kcal/mol): -1846.713178843
Atomization enthalpy at 298.15 K (kcal/mol): -1857.381459352
Atomization free energy at 298.15 K (kcal/mol): -1704.627570991