Molecule SMILES: CC(O)C1OCCC1=O
Rotational constants A, B, C (GHz): 2.44811, 1.4685, 1.19527
Dipole moment mu (Debye): 0.7061
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1119.2066
Zero-point vibrational energy (Hartree): 0.158257
Internal energy at 0 K (Hartree): -460.185244
Internal energy at 298.15 K (Hartree): -460.176202
Enthalpy at 298.15 K (Hartree): -460.175258
Free energy at 298.15 K (Hartree): -460.2192
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1824.8871608051
Atomization energy at 298.15 K (kcal/mol): -1836.099491617
Atomization enthalpy at 298.15 K (kcal/mol): -1846.768399635
Atomization free energy at 298.15 K (kcal/mol): -1696.427910888