Molecule SMILES: CCOCCC(=O)OC
Rotational constants A, B, C (GHz): 7.17806, 0.51649, 0.48916
Dipole moment mu (Debye): 0.7116
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 2266.578
Zero-point vibrational energy (Hartree): 0.179266
Internal energy at 0 K (Hartree): -461.393651
Internal energy at 298.15 K (Hartree): -461.38244
Enthalpy at 298.15 K (Hartree): -461.381496
Free energy at 298.15 K (Hartree): -461.432037
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -1955.3218090541
Atomization energy at 298.15 K (kcal/mol): -1966.950178333
Atomization enthalpy at 298.15 K (kcal/mol): -1978.8050783611
Atomization free energy at 298.15 K (kcal/mol): -1816.271462235