Molecule SMILES: C1OC1C1OC11COC1
Rotational constants A, B, C (GHz): 4.12756, 0.94749, 0.88139
Dipole moment mu (Debye): 1.6695
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1328.4675
Zero-point vibrational energy (Hartree): 0.134355
Internal energy at 0 K (Hartree): -458.883825
Internal energy at 298.15 K (Hartree): -458.875628
Enthalpy at 298.15 K (Hartree): -458.874684
Free energy at 298.15 K (Hartree): -458.917651
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1636.0866454481
Atomization energy at 298.15 K (kcal/mol): -1646.0521158771
Atomization enthalpy at 298.15 K (kcal/mol): -1655.5350318851
Atomization free energy at 298.15 K (kcal/mol): -1520.916781133