Molecule SMILES: CCC(O)C(=O)CCO
Rotational constants A, B, C (GHz): 3.03261, 0.75693, 0.63156
Dipole moment mu (Debye): 2.1262
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1783.5275
Zero-point vibrational energy (Hartree): 0.179269
Internal energy at 0 K (Hartree): -461.38022
Internal energy at 298.15 K (Hartree): -461.369231
Enthalpy at 298.15 K (Hartree): -461.368287
Free energy at 298.15 K (Hartree): -461.417387
Heat capacity at 298.15 K (cal/mol K): 38.537
Atomization energy at 0 K (kcal/mol): -1946.8937356751
Atomization energy at 298.15 K (kcal/mol): -1958.6614119521
Atomization enthalpy at 298.15 K (kcal/mol): -1970.5163119801
Atomization free energy at 298.15 K (kcal/mol): -1807.078455385