Molecule SMILES: OCC(O)C1CCC1
Rotational constants A, B, C (GHz): 4.38635, 1.14038, 0.96045
Dipole moment mu (Debye): 2.4644
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1228.1488
Zero-point vibrational energy (Hartree): 0.177003
Internal energy at 0 K (Hartree): -386.12322
Internal energy at 298.15 K (Hartree): -386.114479
Enthalpy at 298.15 K (Hartree): -386.113535
Free energy at 298.15 K (Hartree): -386.156778
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1826.147826386
Atomization energy at 298.15 K (kcal/mol): -1838.4375901511
Atomization enthalpy at 298.15 K (kcal/mol): -1849.700121683
Atomization free energy at 298.15 K (kcal/mol): -1693.451008192