Molecule SMILES: CCC(O)C(C)(O)CC
Rotational constants A, B, C (GHz): 2.77245, 0.94308, 0.86878
Dipole moment mu (Debye): 0.2196
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1532.0097
Zero-point vibrational energy (Hartree): 0.225211
Internal energy at 0 K (Hartree): -426.637221
Internal energy at 298.15 K (Hartree): -426.625359
Enthalpy at 298.15 K (Hartree): -426.624415
Free energy at 298.15 K (Hartree): -426.673617
Heat capacity at 298.15 K (cal/mol K): 44.024
Atomization energy at 0 K (kcal/mol): -2244.1547891191
Atomization energy at 298.15 K (kcal/mol): -2258.929488524
Atomization enthalpy at 298.15 K (kcal/mol): -2273.156372572
Atomization free energy at 298.15 K (kcal/mol): -2077.369799518