Molecule SMILES: CC(CC1CO1)C1CO1
Rotational constants A, B, C (GHz): 3.10224, 0.86894, 0.76362
Dipole moment mu (Debye): 2.2298
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1550.1736
Zero-point vibrational energy (Hartree): 0.180667
Internal energy at 0 K (Hartree): -424.181034
Internal energy at 298.15 K (Hartree): -424.17136
Enthalpy at 298.15 K (Hartree): -424.170416
Free energy at 298.15 K (Hartree): -424.21671
Heat capacity at 298.15 K (cal/mol K): 34.851
Atomization energy at 0 K (kcal/mol): -1958.5785807641
Atomization energy at 298.15 K (kcal/mol): -1971.1720588851
Atomization enthalpy at 298.15 K (kcal/mol): -1983.026958913
Atomization free energy at 298.15 K (kcal/mol): -1818.083708227