Molecule SMILES: C(CO)COCCC=O
Rotational constants A, B, C (GHz): 11.2069, 0.38402, 0.37869
Dipole moment mu (Debye): 3.7088
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2750.189
Zero-point vibrational energy (Hartree): 0.178744
Internal energy at 0 K (Hartree): -461.353175
Internal energy at 298.15 K (Hartree): -461.341835
Enthalpy at 298.15 K (Hartree): -461.340891
Free energy at 298.15 K (Hartree): -461.39215
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -1929.9227547701
Atomization energy at 298.15 K (kcal/mol): -1941.470175388
Atomization enthalpy at 298.15 K (kcal/mol): -1953.3250754161
Atomization free energy at 298.15 K (kcal/mol): -1791.2420107521