Molecule SMILES: CCCOC(=O)COC
Rotational constants A, B, C (GHz): 6.40928, 0.54986, 0.51454
Dipole moment mu (Debye): 2.8421
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 2194.2552
Zero-point vibrational energy (Hartree): 0.179054
Internal energy at 0 K (Hartree): -461.386437
Internal energy at 298.15 K (Hartree): -461.375215
Enthalpy at 298.15 K (Hartree): -461.374271
Free energy at 298.15 K (Hartree): -461.425093
Heat capacity at 298.15 K (cal/mol K): 37.287
Atomization energy at 0 K (kcal/mol): -1950.7949591281
Atomization energy at 298.15 K (kcal/mol): -1962.4164258081
Atomization enthalpy at 298.15 K (kcal/mol): -1974.2713258361
Atomization free energy at 298.15 K (kcal/mol): -1811.914039739