Molecule SMILES: CC(O)CCC=O
Rotational constants A, B, C (GHz): 7.00894, 1.07185, 0.98682
Dipole moment mu (Debye): 3.3221
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1156.0424
Zero-point vibrational energy (Hartree): 0.145583
Internal energy at 0 K (Hartree): -346.867789
Internal energy at 298.15 K (Hartree): -346.859151
Enthalpy at 298.15 K (Hartree): -346.858207
Free energy at 298.15 K (Hartree): -346.90144
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1570.0532458691
Atomization energy at 298.15 K (kcal/mol): -1579.74135732
Atomization enthalpy at 298.15 K (kcal/mol): -1589.225528346
Atomization free energy at 298.15 K (kcal/mol): -1459.912866189