Molecule SMILES: CCCOCC(=O)OC
Rotational constants A, B, C (GHz): 7.30496, 0.52501, 0.4974
Dipole moment mu (Debye): 2.3737
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 2249.6795
Zero-point vibrational energy (Hartree): 0.179079
Internal energy at 0 K (Hartree): -461.386744
Internal energy at 298.15 K (Hartree): -461.375503
Enthalpy at 298.15 K (Hartree): -461.374559
Free energy at 298.15 K (Hartree): -461.425192
Heat capacity at 298.15 K (cal/mol K): 37.308
Atomization energy at 0 K (kcal/mol): -1950.9876043911
Atomization energy at 298.15 K (kcal/mol): -1962.5971484001
Atomization enthalpy at 298.15 K (kcal/mol): -1974.452048428
Atomization free energy at 298.15 K (kcal/mol): -1811.97616313