Molecule SMILES: CCC1OC1COC
Rotational constants A, B, C (GHz): 5.32403, 0.87249, 0.81791
Dipole moment mu (Debye): 2.4872
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1476.1348
Zero-point vibrational energy (Hartree): 0.174518
Internal energy at 0 K (Hartree): -386.110152
Internal energy at 298.15 K (Hartree): -386.100499
Enthalpy at 298.15 K (Hartree): -386.099554
Free energy at 298.15 K (Hartree): -386.145644
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1817.9475387741
Atomization energy at 298.15 K (kcal/mol): -1829.665014331
Atomization enthalpy at 298.15 K (kcal/mol): -1840.926918354
Atomization free energy at 298.15 K (kcal/mol): -1686.464322986