Molecule SMILES: CC12OC3CC(O)C1C23
Rotational constants A, B, C (GHz): 2.74455, 1.72308, 1.46278
Dipole moment mu (Debye): 2.4983
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 979.9169
Zero-point vibrational energy (Hartree): 0.160338
Internal energy at 0 K (Hartree): -423.001062
Internal energy at 298.15 K (Hartree): -422.993545
Enthalpy at 298.15 K (Hartree): -422.9926
Free energy at 298.15 K (Hartree): -423.032603
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1845.9871509301
Atomization energy at 298.15 K (kcal/mol): -1858.1570604761
Atomization enthalpy at 298.15 K (kcal/mol): -1868.825340985
Atomization free energy at 298.15 K (kcal/mol): -1716.2684904501