Molecule SMILES: C1OCC1C1CC2OC12
Rotational constants A, B, C (GHz): 4.29615, 1.021, 0.92069
Dipole moment mu (Debye): 2.0909
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1279.489
Zero-point vibrational energy (Hartree): 0.159615
Internal energy at 0 K (Hartree): -422.956026
Internal energy at 298.15 K (Hartree): -422.948035
Enthalpy at 298.15 K (Hartree): -422.947091
Free energy at 298.15 K (Hartree): -422.989967
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1817.7266556061
Atomization energy at 298.15 K (kcal/mol): -1829.5991258861
Atomization enthalpy at 298.15 K (kcal/mol): -1840.268033904
Atomization free energy at 298.15 K (kcal/mol): -1689.5140167261