Molecule SMILES: OC1C2COC2C11CO1
Rotational constants A, B, C (GHz): 2.47073, 1.75259, 1.30657
Dipole moment mu (Debye): 2.8934
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 994.2513
Zero-point vibrational energy (Hartree): 0.135374
Internal energy at 0 K (Hartree): -458.889489
Internal energy at 298.15 K (Hartree): -458.881696
Enthalpy at 298.15 K (Hartree): -458.880752
Free energy at 298.15 K (Hartree): -458.921884
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1639.6408564241
Atomization energy at 298.15 K (kcal/mol): -1649.859840489
Atomization enthalpy at 298.15 K (kcal/mol): -1659.342756497
Atomization free energy at 298.15 K (kcal/mol): -1523.57302673