Molecule SMILES: CCC(C)OC(=O)CC
Rotational constants A, B, C (GHz): 2.7385, 0.87468, 0.74853
Dipole moment mu (Debye): 1.7611
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1668.4946
Zero-point vibrational energy (Hartree): 0.202522
Internal energy at 0 K (Hartree): -425.486323
Internal energy at 298.15 K (Hartree): -425.474948
Enthalpy at 298.15 K (Hartree): -425.474004
Free energy at 298.15 K (Hartree): -425.52438
Heat capacity at 298.15 K (cal/mol K): 39.791
Atomization energy at 0 K (kcal/mol): -2149.8075559511
Atomization energy at 298.15 K (kcal/mol): -2163.110746751
Atomization enthalpy at 298.15 K (kcal/mol): -2176.151638789
Atomization free energy at 298.15 K (kcal/mol): -1997.435820571