Molecule SMILES: OCC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 3.51687, 1.26048, 1.16417
Dipole moment mu (Debye): 1.1415
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1118.8936
Zero-point vibrational energy (Hartree): 0.160736
Internal energy at 0 K (Hartree): -422.959862
Internal energy at 298.15 K (Hartree): -422.952315
Enthalpy at 298.15 K (Hartree): -422.951371
Free energy at 298.15 K (Hartree): -422.991909
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1820.13378013
Atomization energy at 298.15 K (kcal/mol): -1832.284864406
Atomization enthalpy at 298.15 K (kcal/mol): -1842.953772424
Atomization free energy at 298.15 K (kcal/mol): -1690.732639204