Molecule SMILES: OCC1OC11CC2CC12
Rotational constants A, B, C (GHz): 4.45479, 0.93848, 0.93063
Dipole moment mu (Debye): 2.3199
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1326.5781
Zero-point vibrational energy (Hartree): 0.15872
Internal energy at 0 K (Hartree): -422.967899
Internal energy at 298.15 K (Hartree): -422.959535
Enthalpy at 298.15 K (Hartree): -422.958591
Free energy at 298.15 K (Hartree): -423.001224
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1825.177069963
Atomization energy at 298.15 K (kcal/mol): -1836.8154793861
Atomization enthalpy at 298.15 K (kcal/mol): -1847.484387404
Atomization free energy at 298.15 K (kcal/mol): -1696.577885539