Molecule SMILES: CCCC(=O)COCC
Rotational constants A, B, C (GHz): 6.48399, 0.52074, 0.49147
Dipole moment mu (Debye): 3.2589
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 2332.0345
Zero-point vibrational energy (Hartree): 0.201604
Internal energy at 0 K (Hartree): -425.443467
Internal energy at 298.15 K (Hartree): -425.431837
Enthalpy at 298.15 K (Hartree): -425.430893
Free energy at 298.15 K (Hartree): -425.482487
Heat capacity at 298.15 K (cal/mol K): 39.43
Atomization energy at 0 K (kcal/mol): -2122.9150302471
Atomization energy at 298.15 K (kcal/mol): -2136.058206252
Atomization enthalpy at 298.15 K (kcal/mol): -2149.0990982901
Atomization free energy at 298.15 K (kcal/mol): -1971.147586034