Molecule SMILES: O=COCC1CCO1
Rotational constants A, B, C (GHz): 5.21043, 1.14341, 0.99756
Dipole moment mu (Debye): 5.5784
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1139.8647
Zero-point vibrational energy (Hartree): 0.12977
Internal energy at 0 K (Hartree): -420.873984
Internal energy at 298.15 K (Hartree): -420.865941
Enthalpy at 298.15 K (Hartree): -420.864996
Free energy at 298.15 K (Hartree): -420.907815
Heat capacity at 298.15 K (cal/mol K): 27.359
Atomization energy at 0 K (kcal/mol): -1533.7593803271
Atomization energy at 298.15 K (kcal/mol): -1542.932306889
Atomization enthalpy at 298.15 K (kcal/mol): -1551.822226892
Atomization free energy at 298.15 K (kcal/mol): -1427.7197719621