Molecule SMILES: CCC(O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.22587, 1.27703, 0.90229
Dipole moment mu (Debye): 2.6456
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1317.349
Zero-point vibrational energy (Hartree): 0.156724
Internal energy at 0 K (Hartree): -460.152932
Internal energy at 298.15 K (Hartree): -460.143258
Enthalpy at 298.15 K (Hartree): -460.142314
Free energy at 298.15 K (Hartree): -460.187986
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1804.6110899971
Atomization energy at 298.15 K (kcal/mol): -1815.426835121
Atomization enthalpy at 298.15 K (kcal/mol): -1826.095743139
Atomization free energy at 298.15 K (kcal/mol): -1676.8408449621