Molecule SMILES: COC(CCCO)C=O
Rotational constants A, B, C (GHz): 2.54298, 0.71767, 0.58494
Dipole moment mu (Debye): 1.4119
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1884.2741
Zero-point vibrational energy (Hartree): 0.178486
Internal energy at 0 K (Hartree): -461.352414
Internal energy at 298.15 K (Hartree): -461.341115
Enthalpy at 298.15 K (Hartree): -461.340171
Free energy at 298.15 K (Hartree): -461.390471
Heat capacity at 298.15 K (cal/mol K): 38.105
Atomization energy at 0 K (kcal/mol): -1929.4452204211
Atomization energy at 298.15 K (kcal/mol): -1941.018368908
Atomization enthalpy at 298.15 K (kcal/mol): -1952.873268936
Atomization free energy at 298.15 K (kcal/mol): -1790.188423141