Molecule SMILES: CCCC(O)CCC=O
Rotational constants A, B, C (GHz): 5.18644, 0.50834, 0.48198
Dipole moment mu (Debye): 3.2881
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 2293.2249
Zero-point vibrational energy (Hartree): 0.20234
Internal energy at 0 K (Hartree): -425.4449
Internal energy at 298.15 K (Hartree): -425.433529
Enthalpy at 298.15 K (Hartree): -425.432584
Free energy at 298.15 K (Hartree): -425.482908
Heat capacity at 298.15 K (cal/mol K): 39.608
Atomization energy at 0 K (kcal/mol): -2123.8142506441
Atomization energy at 298.15 K (kcal/mol): -2137.1199514801
Atomization enthalpy at 298.15 K (kcal/mol): -2150.1602160091
Atomization free energy at 298.15 K (kcal/mol): -1971.411767323