Molecule SMILES: CCC(C)(O)COC=O
Rotational constants A, B, C (GHz): 3.70477, 0.82248, 0.80989
Dipole moment mu (Debye): 4.5069
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1520.9616
Zero-point vibrational energy (Hartree): 0.178842
Internal energy at 0 K (Hartree): -461.392889
Internal energy at 298.15 K (Hartree): -461.381977
Enthalpy at 298.15 K (Hartree): -461.381033
Free energy at 298.15 K (Hartree): -461.429112
Heat capacity at 298.15 K (cal/mol K): 38.831
Atomization energy at 0 K (kcal/mol): -1954.8436471961
Atomization energy at 298.15 K (kcal/mol): -1966.659641666
Atomization enthalpy at 298.15 K (kcal/mol): -1978.5145416941
Atomization free energy at 298.15 K (kcal/mol): -1814.43599841