Molecule SMILES: C1OC2C3OCC1C23
Rotational constants A, B, C (GHz): 3.39564, 2.75337, 2.19178
Dipole moment mu (Debye): 2.5399
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 689.3136
Zero-point vibrational energy (Hartree): 0.133587
Internal energy at 0 K (Hartree): -383.718254
Internal energy at 298.15 K (Hartree): -383.712574
Enthalpy at 298.15 K (Hartree): -383.71163
Free energy at 298.15 K (Hartree): -383.747922
Heat capacity at 298.15 K (cal/mol K): 23.043
Atomization energy at 0 K (kcal/mol): -1572.71325652
Atomization energy at 298.15 K (kcal/mol): -1583.3696143581
Atomization enthalpy at 298.15 K (kcal/mol): -1592.26016187
Atomization free energy at 298.15 K (kcal/mol): -1464.3173518601