Molecule SMILES: O1C2C3OC2C13
Rotational constants A, B, C (GHz): 9.10592, 4.2604, 4.2604
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 41.73
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 367.7712
Zero-point vibrational energy (Hartree): 0.072528
Internal energy at 0 K (Hartree): -305.036659
Internal energy at 298.15 K (Hartree): -305.032628
Enthalpy at 298.15 K (Hartree): -305.031683
Free energy at 298.15 K (Hartree): -305.063763
Heat capacity at 298.15 K (cal/mol K): 15.634
Atomization energy at 0 K (kcal/mol): -953.387601389
Atomization energy at 298.15 K (kcal/mol): -959.746150086
Atomization enthalpy at 298.15 K (kcal/mol): -965.079349077
Atomization free energy at 298.15 K (kcal/mol): -888.378924007