Molecule SMILES: C1C2OC2C11CC2OC12
Rotational constants A, B, C (GHz): 4.27253, 1.31214, 1.20573
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1032.2189
Zero-point vibrational energy (Hartree): 0.135622
Internal energy at 0 K (Hartree): -421.735655
Internal energy at 298.15 K (Hartree): -421.728635
Enthalpy at 298.15 K (Hartree): -421.72769
Free energy at 298.15 K (Hartree): -421.767151
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1679.7844896811
Atomization energy at 298.15 K (kcal/mol): -1690.4891657121
Atomization enthalpy at 298.15 K (kcal/mol): -1699.971454211
Atomization free energy at 298.15 K (kcal/mol): -1563.4085530681