Molecule SMILES: CC(O)CCC(C)C=O
Rotational constants A, B, C (GHz): 3.1678, 0.65948, 0.5725
Dipole moment mu (Debye): 3.48
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1961.9171
Zero-point vibrational energy (Hartree): 0.201939
Internal energy at 0 K (Hartree): -425.444131
Internal energy at 298.15 K (Hartree): -425.432642
Enthalpy at 298.15 K (Hartree): -425.431697
Free energy at 298.15 K (Hartree): -425.482229
Heat capacity at 298.15 K (cal/mol K): 40.382
Atomization energy at 0 K (kcal/mol): -2123.3316962231
Atomization energy at 298.15 K (kcal/mol): -2136.563350997
Atomization enthalpy at 298.15 K (kcal/mol): -2149.603615526
Atomization free energy at 298.15 K (kcal/mol): -1970.985688712