Molecule SMILES: OCC(O)CCCC=O
Rotational constants A, B, C (GHz): 6.04079, 0.48143, 0.4634
Dipole moment mu (Debye): 2.5734
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 2279.2437
Zero-point vibrational energy (Hartree): 0.179588
Internal energy at 0 K (Hartree): -461.367209
Internal energy at 298.15 K (Hartree): -461.356374
Enthalpy at 298.15 K (Hartree): -461.35543
Free energy at 298.15 K (Hartree): -461.404729
Heat capacity at 298.15 K (cal/mol K): 37.726
Atomization energy at 0 K (kcal/mol): -1938.7292160761
Atomization energy at 298.15 K (kcal/mol): -1950.5935287391
Atomization enthalpy at 298.15 K (kcal/mol): -1962.448428767
Atomization free energy at 298.15 K (kcal/mol): -1799.135446463