Molecule SMILES: OCC1OCC2COC12
Rotational constants A, B, C (GHz): 3.03513, 1.34814, 1.09812
Dipole moment mu (Debye): 3.369
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1131.3906
Zero-point vibrational energy (Hartree): 0.16092
Internal energy at 0 K (Hartree): -460.135642
Internal energy at 298.15 K (Hartree): -460.127594
Enthalpy at 298.15 K (Hartree): -460.126649
Free energy at 298.15 K (Hartree): -460.168881
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1793.7614593871
Atomization energy at 298.15 K (kcal/mol): -1805.597534145
Atomization enthalpy at 298.15 K (kcal/mol): -1816.265814654
Atomization free energy at 298.15 K (kcal/mol): -1664.852285517