Molecule SMILES: CC(C)(O)C1CCOC1
Rotational constants A, B, C (GHz): 2.86347, 1.14917, 1.01485
Dipole moment mu (Debye): 2.1813
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1299.1627
Zero-point vibrational energy (Hartree): 0.205096
Internal energy at 0 K (Hartree): -425.436317
Internal energy at 298.15 K (Hartree): -425.426392
Enthalpy at 298.15 K (Hartree): -425.425447
Free energy at 298.15 K (Hartree): -425.471151
Heat capacity at 298.15 K (cal/mol K): 37.683
Atomization energy at 0 K (kcal/mol): -2118.428340897
Atomization energy at 298.15 K (kcal/mol): -2132.6414197471
Atomization enthalpy at 298.15 K (kcal/mol): -2145.681684276
Atomization free energy at 298.15 K (kcal/mol): -1964.03414401