Molecule SMILES: OC1CC2OC2C11CO1
Rotational constants A, B, C (GHz): 2.52127, 1.73264, 1.42512
Dipole moment mu (Debye): 1.4094
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 962.9971
Zero-point vibrational energy (Hartree): 0.136361
Internal energy at 0 K (Hartree): -458.92809
Internal energy at 298.15 K (Hartree): -458.920726
Enthalpy at 298.15 K (Hartree): -458.919782
Free energy at 298.15 K (Hartree): -458.959717
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1663.8633313331
Atomization energy at 298.15 K (kcal/mol): -1674.351516759
Atomization enthalpy at 298.15 K (kcal/mol): -1683.834432767
Atomization free energy at 298.15 K (kcal/mol): -1547.313574727