Molecule SMILES: OC12C3OC1C1C3OC21
Rotational constants A, B, C (GHz): 2.73262, 2.25102, 1.74763
Dipole moment mu (Debye): 1.0925
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 800.1037
Zero-point vibrational energy (Hartree): 0.113848
Internal energy at 0 K (Hartree): -457.676348
Internal energy at 298.15 K (Hartree): -457.670347
Enthalpy at 298.15 K (Hartree): -457.669403
Free energy at 298.15 K (Hartree): -457.706409
Heat capacity at 298.15 K (cal/mol K): 25.239
Atomization energy at 0 K (kcal/mol): -1506.2355805691
Atomization energy at 298.15 K (kcal/mol): -1515.801955274
Atomization enthalpy at 298.15 K (kcal/mol): -1524.098879272
Atomization free energy at 298.15 K (kcal/mol): -1402.0741066411