Molecule SMILES: CCCC(=O)OC
Rotational constants A, B, C (GHz): 8.38043, 1.19046, 1.06988
Dipole moment mu (Debye): 1.5546
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1115.7103
Zero-point vibrational energy (Hartree): 0.146457
Internal energy at 0 K (Hartree): -346.898838
Internal energy at 298.15 K (Hartree): -346.890086
Enthalpy at 298.15 K (Hartree): -346.889142
Free energy at 298.15 K (Hartree): -346.933065
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1589.5367728101
Atomization energy at 298.15 K (kcal/mol): -1599.153348235
Atomization enthalpy at 298.15 K (kcal/mol): -1608.637519261
Atomization free energy at 298.15 K (kcal/mol): -1479.757838314