Molecule SMILES: OCC1CC2OCC12
Rotational constants A, B, C (GHz): 4.29203, 1.43688, 1.29658
Dipole moment mu (Debye): 1.8312
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 982.5719
Zero-point vibrational energy (Hartree): 0.154231
Internal energy at 0 K (Hartree): -384.89204
Internal energy at 298.15 K (Hartree): -384.884379
Enthalpy at 298.15 K (Hartree): -384.883435
Free energy at 298.15 K (Hartree): -384.924639
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1681.4229156801
Atomization energy at 298.15 K (kcal/mol): -1692.6132836771
Atomization enthalpy at 298.15 K (kcal/mol): -1702.689823199
Atomization free energy at 298.15 K (kcal/mol): -1561.495278127