Molecule SMILES: CC(C)(C)C1OCCO1
Rotational constants A, B, C (GHz): 2.83574, 1.2454, 1.10074
Dipole moment mu (Debye): 1.1781
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1251.1927
Zero-point vibrational energy (Hartree): 0.20447
Internal energy at 0 K (Hartree): -425.441737
Internal energy at 298.15 K (Hartree): -425.431739
Enthalpy at 298.15 K (Hartree): -425.430794
Free energy at 298.15 K (Hartree): -425.476506
Heat capacity at 298.15 K (cal/mol K): 37.335
Atomization energy at 0 K (kcal/mol): -2121.8294396771
Atomization energy at 298.15 K (kcal/mol): -2135.9967103701
Atomization enthalpy at 298.15 K (kcal/mol): -2149.036974899
Atomization free energy at 298.15 K (kcal/mol): -1967.394454705