Molecule SMILES: CC1(O)CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.22528, 1.61133, 1.39577
Dipole moment mu (Debye): 2.1831
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1039.9723
Zero-point vibrational energy (Hartree): 0.156883
Internal energy at 0 K (Hartree): -460.126818
Internal energy at 298.15 K (Hartree): -460.117565
Enthalpy at 298.15 K (Hartree): -460.116621
Free energy at 298.15 K (Hartree): -460.159785
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -1788.2243199711
Atomization energy at 298.15 K (kcal/mol): -1799.304246384
Atomization enthalpy at 298.15 K (kcal/mol): -1809.973154402
Atomization free energy at 298.15 K (kcal/mol): -1659.144463653