Molecule SMILES: OCC1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.5512, 1.33687, 0.97641
Dipole moment mu (Debye): 3.3597
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1226.6975
Zero-point vibrational energy (Hartree): 0.158121
Internal energy at 0 K (Hartree): -423.013558
Internal energy at 298.15 K (Hartree): -423.004764
Enthalpy at 298.15 K (Hartree): -423.00382
Free energy at 298.15 K (Hartree): -423.047399
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1853.828503394
Atomization energy at 298.15 K (kcal/mol): -1865.197083947
Atomization enthalpy at 298.15 K (kcal/mol): -1875.865991965
Atomization free energy at 298.15 K (kcal/mol): -1725.553113614