Molecule SMILES: CCCC(=O)OCC
Rotational constants A, B, C (GHz): 6.33564, 0.80143, 0.72739
Dipole moment mu (Debye): 1.7305
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1614.8855
Zero-point vibrational energy (Hartree): 0.174617
Internal energy at 0 K (Hartree): -386.192519
Internal energy at 298.15 K (Hartree): -386.182452
Enthalpy at 298.15 K (Hartree): -386.181508
Free energy at 298.15 K (Hartree): -386.229129
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1869.6335725771
Atomization energy at 298.15 K (kcal/mol): -1881.0912594081
Atomization enthalpy at 298.15 K (kcal/mol): -1892.35379094
Atomization free energy at 298.15 K (kcal/mol): -1738.851911851