Molecule SMILES: CCC1COCCO1
Rotational constants A, B, C (GHz): 4.22982, 1.40407, 1.13137
Dipole moment mu (Debye): 0.2079
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1098.2556
Zero-point vibrational energy (Hartree): 0.17817
Internal energy at 0 K (Hartree): -386.144637
Internal energy at 298.15 K (Hartree): -386.136596
Enthalpy at 298.15 K (Hartree): -386.135652
Free energy at 298.15 K (Hartree): -386.177027
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1839.587186639
Atomization energy at 298.15 K (kcal/mol): -1852.316206704
Atomization enthalpy at 298.15 K (kcal/mol): -1863.578738236
Atomization free energy at 298.15 K (kcal/mol): -1706.1574379331