Molecule SMILES: CC(CO)CCC=O
Rotational constants A, B, C (GHz): 5.9099, 0.73128, 0.68281
Dipole moment mu (Debye): 3.0643
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1610.6926
Zero-point vibrational energy (Hartree): 0.174007
Internal energy at 0 K (Hartree): -386.149556
Internal energy at 298.15 K (Hartree): -386.139409
Enthalpy at 298.15 K (Hartree): -386.138465
Free energy at 298.15 K (Hartree): -386.185651
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1842.6739034101
Atomization energy at 298.15 K (kcal/mol): -1854.081389521
Atomization enthalpy at 298.15 K (kcal/mol): -1865.343921053
Atomization free energy at 298.15 K (kcal/mol): -1711.569075549