Molecule SMILES: CCC(C)OC(C)C=O
Rotational constants A, B, C (GHz): 2.06826, 0.96461, 0.8725
Dipole moment mu (Debye): 2.0374
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1540.1167
Zero-point vibrational energy (Hartree): 0.201082
Internal energy at 0 K (Hartree): -425.441568
Internal energy at 298.15 K (Hartree): -425.430098
Enthalpy at 298.15 K (Hartree): -425.429154
Free energy at 298.15 K (Hartree): -425.479187
Heat capacity at 298.15 K (cal/mol K): 40.322
Atomization energy at 0 K (kcal/mol): -2121.7233906561
Atomization energy at 298.15 K (kcal/mol): -2134.966968101
Atomization enthalpy at 298.15 K (kcal/mol): -2148.007860139
Atomization free energy at 298.15 K (kcal/mol): -1969.0768063341