Molecule SMILES: C1OC2C3OCCC1C23
Rotational constants A, B, C (GHz): 2.49665, 2.07906, 1.64013
Dipole moment mu (Debye): 2.2343
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 904.3236
Zero-point vibrational energy (Hartree): 0.163144
Internal energy at 0 K (Hartree): -423.00731
Internal energy at 298.15 K (Hartree): -423.000675
Enthalpy at 298.15 K (Hartree): -422.999731
Free energy at 298.15 K (Hartree): -423.038083
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1849.9078271621
Atomization energy at 298.15 K (kcal/mol): -1862.6311996461
Atomization enthalpy at 298.15 K (kcal/mol): -1873.300107664
Atomization free energy at 298.15 K (kcal/mol): -1719.70723977