Molecule SMILES: CC(O)C1OC(C)C1C
Rotational constants A, B, C (GHz): 2.52423, 1.18472, 0.93984
Dipole moment mu (Debye): 1.0439
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1364.1162
Zero-point vibrational energy (Hartree): 0.203421
Internal energy at 0 K (Hartree): -425.419406
Internal energy at 298.15 K (Hartree): -425.40882
Enthalpy at 298.15 K (Hartree): -425.407876
Free energy at 298.15 K (Hartree): -425.455281
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2107.816536198
Atomization energy at 298.15 K (kcal/mol): -2121.614831599
Atomization enthalpy at 298.15 K (kcal/mol): -2134.655723637
Atomization free energy at 298.15 K (kcal/mol): -1954.0755761801