Molecule SMILES: CC1OC11C(C)OC1=O
Rotational constants A, B, C (GHz): 2.26579, 1.57506, 1.08141
Dipole moment mu (Debye): 4.6268
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1136.8183
Zero-point vibrational energy (Hartree): 0.133847
Internal energy at 0 K (Hartree): -458.973423
Internal energy at 298.15 K (Hartree): -458.964675
Enthalpy at 298.15 K (Hartree): -458.963731
Free energy at 298.15 K (Hartree): -459.006843
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1692.3101968301
Atomization energy at 298.15 K (kcal/mol): -1701.9299098001
Atomization enthalpy at 298.15 K (kcal/mol): -1711.412825808
Atomization free energy at 298.15 K (kcal/mol): -1576.8855638611