Molecule SMILES: CC(O)C1OC(C)C1O
Rotational constants A, B, C (GHz): 2.50824, 1.20915, 1.10528
Dipole moment mu (Debye): 3.3952
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1235.2423
Zero-point vibrational energy (Hartree): 0.180141
Internal energy at 0 K (Hartree): -461.343429
Internal energy at 298.15 K (Hartree): -461.3332
Enthalpy at 298.15 K (Hartree): -461.332256
Free energy at 298.15 K (Hartree): -461.378798
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -1923.8070520561
Atomization energy at 298.15 K (kcal/mol): -1936.051635173
Atomization enthalpy at 298.15 K (kcal/mol): -1947.906535201
Atomization free energy at 298.15 K (kcal/mol): -1782.863510584