Molecule SMILES: CCC(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.11448, 1.60452, 1.13269
Dipole moment mu (Debye): 2.1362
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1157.273
Zero-point vibrational energy (Hartree): 0.173791
Internal energy at 0 K (Hartree): -386.161867
Internal energy at 298.15 K (Hartree): -386.151543
Enthalpy at 298.15 K (Hartree): -386.150599
Free energy at 298.15 K (Hartree): -386.198162
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1850.399166709
Atomization energy at 298.15 K (kcal/mol): -1861.6955837271
Atomization enthalpy at 298.15 K (kcal/mol): -1872.958115259
Atomization free energy at 298.15 K (kcal/mol): -1719.4198406481