Molecule SMILES: CCC(COC)C(C)=O
Rotational constants A, B, C (GHz): 1.99862, 0.99781, 0.78019
Dipole moment mu (Debye): 2.2116
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1609.6474
Zero-point vibrational energy (Hartree): 0.201888
Internal energy at 0 K (Hartree): -425.442986
Internal energy at 298.15 K (Hartree): -425.431345
Enthalpy at 298.15 K (Hartree): -425.430401
Free energy at 298.15 K (Hartree): -425.481342
Heat capacity at 298.15 K (cal/mol K): 39.922
Atomization energy at 0 K (kcal/mol): -2122.6131984181
Atomization energy at 298.15 K (kcal/mol): -2135.7494718241
Atomization enthalpy at 298.15 K (kcal/mol): -2148.7903638621
Atomization free energy at 298.15 K (kcal/mol): -1970.429088229