Molecule SMILES: O=C1C2COC1COC2
Rotational constants A, B, C (GHz): 2.26163, 1.86388, 1.76597
Dipole moment mu (Debye): 1.5027
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 899.8255
Zero-point vibrational energy (Hartree): 0.138364
Internal energy at 0 K (Hartree): -458.975061
Internal energy at 298.15 K (Hartree): -458.968111
Enthalpy at 298.15 K (Hartree): -458.967167
Free energy at 298.15 K (Hartree): -459.006331
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1693.3380565721
Atomization energy at 298.15 K (kcal/mol): -1704.086030724
Atomization enthalpy at 298.15 K (kcal/mol): -1713.568946732
Atomization free energy at 298.15 K (kcal/mol): -1576.564279253