Molecule SMILES: C1OC2COCCOC12
Rotational constants A, B, C (GHz): 2.93995, 1.54934, 1.12052
Dipole moment mu (Debye): 1.7789
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1086.0374
Zero-point vibrational energy (Hartree): 0.161291
Internal energy at 0 K (Hartree): -460.130874
Internal energy at 298.15 K (Hartree): -460.12334
Enthalpy at 298.15 K (Hartree): -460.122396
Free energy at 298.15 K (Hartree): -460.163002
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1790.7694964751
Atomization energy at 298.15 K (kcal/mol): -1802.928110859
Atomization enthalpy at 298.15 K (kcal/mol): -1813.597018877
Atomization free energy at 298.15 K (kcal/mol): -1661.1631601061