Molecule SMILES: CCOCCC(=O)C
Rotational constants A, B, C (GHz): 7.17518, 0.7035, 0.65366
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1740.1457
Zero-point vibrational energy (Hartree): 0.173289
Internal energy at 0 K (Hartree): -386.161004
Internal energy at 298.15 K (Hartree): -386.150658
Enthalpy at 298.15 K (Hartree): -386.149714
Free energy at 298.15 K (Hartree): -386.197914
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1849.857626442
Atomization energy at 298.15 K (kcal/mol): -1861.140238262
Atomization enthalpy at 298.15 K (kcal/mol): -1872.402769794
Atomization free energy at 298.15 K (kcal/mol): -1719.264218416