Molecule SMILES: CC(CO)(CO)C1CO1
Rotational constants A, B, C (GHz): 2.34152, 1.19427, 1.05553
Dipole moment mu (Debye): 2.2597
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1256.6274
Zero-point vibrational energy (Hartree): 0.180781
Internal energy at 0 K (Hartree): -461.326369
Internal energy at 298.15 K (Hartree): -461.316267
Enthalpy at 298.15 K (Hartree): -461.315323
Free energy at 298.15 K (Hartree): -461.361192
Heat capacity at 298.15 K (cal/mol K): 37.517
Atomization energy at 0 K (kcal/mol): -1913.1017485161
Atomization energy at 298.15 K (kcal/mol): -1925.426025276
Atomization enthalpy at 298.15 K (kcal/mol): -1937.280925304
Atomization free energy at 298.15 K (kcal/mol): -1771.81558713