Molecule SMILES: OCC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.43529, 1.31478, 1.25248
Dipole moment mu (Debye): 1.1921
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1068.7341
Zero-point vibrational energy (Hartree): 0.160806
Internal energy at 0 K (Hartree): -422.983483
Internal energy at 298.15 K (Hartree): -422.975948
Enthalpy at 298.15 K (Hartree): -422.975004
Free energy at 298.15 K (Hartree): -423.015499
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1834.956170219
Atomization energy at 298.15 K (kcal/mol): -1847.114784603
Atomization enthalpy at 298.15 K (kcal/mol): -1857.783692621
Atomization free energy at 298.15 K (kcal/mol): -1705.5355765141