Molecule SMILES: OC1C2COC11COC21
Rotational constants A, B, C (GHz): 2.81293, 1.7696, 1.59339
Dipole moment mu (Debye): 1.7363
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 903.544
Zero-point vibrational energy (Hartree): 0.136633
Internal energy at 0 K (Hartree): -458.859647
Internal energy at 298.15 K (Hartree): -458.85261
Enthalpy at 298.15 K (Hartree): -458.851666
Free energy at 298.15 K (Hartree): -458.890706
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1620.9147328461
Atomization energy at 298.15 K (kcal/mol): -1631.608113715
Atomization enthalpy at 298.15 K (kcal/mol): -1641.091029723
Atomization free energy at 298.15 K (kcal/mol): -1504.0085511281