Molecule SMILES: C1C2OC1C1OCCC21
Rotational constants A, B, C (GHz): 3.46747, 1.61635, 1.42394
Dipole moment mu (Debye): 1.8721
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 960.1818
Zero-point vibrational energy (Hartree): 0.163158
Internal energy at 0 K (Hartree): -423.007376
Internal energy at 298.15 K (Hartree): -423.000882
Enthalpy at 298.15 K (Hartree): -422.999937
Free energy at 298.15 K (Hartree): -423.03812
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1849.9492427561
Atomization energy at 298.15 K (kcal/mol): -1862.7610940091
Atomization enthalpy at 298.15 K (kcal/mol): -1873.429374518
Atomization free energy at 298.15 K (kcal/mol): -1719.730457603