Molecule SMILES: CCC(O)CCC=O
Rotational constants A, B, C (GHz): 6.33784, 0.73097, 0.6898
Dipole moment mu (Debye): 3.2676
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1630.8574
Zero-point vibrational energy (Hartree): 0.173942
Internal energy at 0 K (Hartree): -386.156462
Internal energy at 298.15 K (Hartree): -386.146455
Enthalpy at 298.15 K (Hartree): -386.145511
Free energy at 298.15 K (Hartree): -386.1922
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1847.007480564
Atomization energy at 298.15 K (kcal/mol): -1858.502817935
Atomization enthalpy at 298.15 K (kcal/mol): -1869.765349467
Atomization free energy at 298.15 K (kcal/mol): -1715.67863199