Molecule SMILES: CC(CO)CCOC=O
Rotational constants A, B, C (GHz): 5.15958, 0.52354, 0.5028
Dipole moment mu (Debye): 3.9417
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 2138.0039
Zero-point vibrational energy (Hartree): 0.179665
Internal energy at 0 K (Hartree): -461.38215
Internal energy at 298.15 K (Hartree): -461.371148
Enthalpy at 298.15 K (Hartree): -461.370204
Free energy at 298.15 K (Hartree): -461.420071
Heat capacity at 298.15 K (cal/mol K): 37.585
Atomization energy at 0 K (kcal/mol): -1948.1048280451
Atomization energy at 298.15 K (kcal/mol): -1959.864346705
Atomization enthalpy at 298.15 K (kcal/mol): -1971.719246733
Atomization free energy at 298.15 K (kcal/mol): -1808.7626895411