Molecule SMILES: CC(O)CCC1OC1C
Rotational constants A, B, C (GHz): 3.84635, 0.63742, 0.60006
Dipole moment mu (Debye): 1.0505
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1950.8918
Zero-point vibrational energy (Hartree): 0.202968
Internal energy at 0 K (Hartree): -425.415452
Internal energy at 298.15 K (Hartree): -425.404603
Enthalpy at 298.15 K (Hartree): -425.403658
Free energy at 298.15 K (Hartree): -425.452241
Heat capacity at 298.15 K (cal/mol K): 39.251
Atomization energy at 0 K (kcal/mol): -2105.3353656121
Atomization energy at 298.15 K (kcal/mol): -2118.9686261461
Atomization enthalpy at 298.15 K (kcal/mol): -2132.008890675
Atomization free energy at 298.15 K (kcal/mol): -1952.16794882