Molecule SMILES: OC12CC3OCC1C23
Rotational constants A, B, C (GHz): 4.27964, 2.05414, 1.7714
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 765.8083
Zero-point vibrational energy (Hartree): 0.131886
Internal energy at 0 K (Hartree): -383.704275
Internal energy at 298.15 K (Hartree): -383.697963
Enthalpy at 298.15 K (Hartree): -383.697018
Free energy at 298.15 K (Hartree): -383.734296
Heat capacity at 298.15 K (cal/mol K): 25.658
Atomization energy at 0 K (kcal/mol): -1563.941308209
Atomization energy at 298.15 K (kcal/mol): -1574.2010803591
Atomization enthalpy at 298.15 K (kcal/mol): -1583.091000362
Atomization free energy at 298.15 K (kcal/mol): -1455.766914226