Molecule SMILES: C1COC(O1)C2COC2
Rotational constants A, B, C (GHz): 4.37352, 1.01507, 0.87648
Dipole moment mu (Debye): 2.6718
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1322.5791
Zero-point vibrational energy (Hartree): 0.160125
Internal energy at 0 K (Hartree): -460.134466
Internal energy at 298.15 K (Hartree): -460.12601
Enthalpy at 298.15 K (Hartree): -460.125066
Free energy at 298.15 K (Hartree): -460.169589
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1793.0235088031
Atomization energy at 298.15 K (kcal/mol): -1804.603559889
Atomization enthalpy at 298.15 K (kcal/mol): -1815.272467907
Atomization free energy at 298.15 K (kcal/mol): -1665.296561889