Molecule SMILES: C1OC11C2COC1CO2
Rotational constants A, B, C (GHz): 2.76031, 1.80005, 1.59928
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 904.0556
Zero-point vibrational energy (Hartree): 0.137544
Internal energy at 0 K (Hartree): -458.924664
Internal energy at 298.15 K (Hartree): -458.917841
Enthalpy at 298.15 K (Hartree): -458.916897
Free energy at 298.15 K (Hartree): -458.955716
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1661.7134854991
Atomization energy at 298.15 K (kcal/mol): -1672.541153294
Atomization enthalpy at 298.15 K (kcal/mol): -1682.024069302
Atomization free energy at 298.15 K (kcal/mol): -1544.802911218