Molecule SMILES: CC(O)COCCC=O
Rotational constants A, B, C (GHz): 5.89317, 0.4862, 0.4643
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 2294.8982
Zero-point vibrational energy (Hartree): 0.178227
Internal energy at 0 K (Hartree): -461.359784
Internal energy at 298.15 K (Hartree): -461.348558
Enthalpy at 298.15 K (Hartree): -461.347613
Free energy at 298.15 K (Hartree): -461.39818
Heat capacity at 298.15 K (cal/mol K): 38.069
Atomization energy at 0 K (kcal/mol): -1934.0699617511
Atomization energy at 298.15 K (kcal/mol): -1945.688918395
Atomization enthalpy at 298.15 K (kcal/mol): -1957.543190914
Atomization free energy at 298.15 K (kcal/mol): -1795.0258900221