Molecule SMILES: CCC1C(O)C1OC
Rotational constants A, B, C (GHz): 3.59943, 1.29926, 1.17738
Dipole moment mu (Debye): 1.8016
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1136.2697
Zero-point vibrational energy (Hartree): 0.175259
Internal energy at 0 K (Hartree): -386.108266
Internal energy at 298.15 K (Hartree): -386.098843
Enthalpy at 298.15 K (Hartree): -386.097899
Free energy at 298.15 K (Hartree): -386.142594
Heat capacity at 298.15 K (cal/mol K): 33.886
Atomization energy at 0 K (kcal/mol): -1816.7640568001
Atomization energy at 298.15 K (kcal/mol): -1828.625859427
Atomization enthalpy at 298.15 K (kcal/mol): -1839.888390959
Atomization free energy at 298.15 K (kcal/mol): -1684.550420536