Molecule SMILES: C1C23CCC12OCCO3
Rotational constants A, B, C (GHz): 2.73719, 1.8308, 1.50995
Dipole moment mu (Debye): 0.775
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 952.2958
Zero-point vibrational energy (Hartree): 0.160837
Internal energy at 0 K (Hartree): -422.977742
Internal energy at 298.15 K (Hartree): -422.970561
Enthalpy at 298.15 K (Hartree): -422.969617
Free energy at 298.15 K (Hartree): -423.008939
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1831.35364105
Atomization energy at 298.15 K (kcal/mol): -1843.73439362
Atomization enthalpy at 298.15 K (kcal/mol): -1854.4033016381
Atomization free energy at 298.15 K (kcal/mol): -1701.4191174741