Molecule SMILES: CCCOCC(=O)C
Rotational constants A, B, C (GHz): 5.79033, 0.77627, 0.71786
Dipole moment mu (Debye): 2.9148
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1609.1001
Zero-point vibrational energy (Hartree): 0.173343
Internal energy at 0 K (Hartree): -386.155547
Internal energy at 298.15 K (Hartree): -386.145264
Enthalpy at 298.15 K (Hartree): -386.14432
Free energy at 298.15 K (Hartree): -386.192925
Heat capacity at 298.15 K (cal/mol K): 34.658
Atomization energy at 0 K (kcal/mol): -1846.4333098291
Atomization energy at 298.15 K (kcal/mol): -1857.755454716
Atomization enthalpy at 298.15 K (kcal/mol): -1869.017986248
Atomization free energy at 298.15 K (kcal/mol): -1716.133576015