Molecule SMILES: CCC(CO)C(C)C=O
Rotational constants A, B, C (GHz): 2.14756, 1.1409, 0.79537
Dipole moment mu (Debye): 3.0627
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1494.471
Zero-point vibrational energy (Hartree): 0.202803
Internal energy at 0 K (Hartree): -425.43724
Internal energy at 298.15 K (Hartree): -425.425958
Enthalpy at 298.15 K (Hartree): -425.425014
Free energy at 298.15 K (Hartree): -425.474452
Heat capacity at 298.15 K (cal/mol K): 40.064
Atomization energy at 0 K (kcal/mol): -2119.007531704
Atomization energy at 298.15 K (kcal/mol): -2132.369080841
Atomization enthalpy at 298.15 K (kcal/mol): -2145.409972879
Atomization free energy at 298.15 K (kcal/mol): -1966.105551219