Molecule SMILES: CC1OC1C(C)(C)CO
Rotational constants A, B, C (GHz): 2.57647, 1.08447, 0.96529
Dipole moment mu (Debye): 2.7786
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1365.5241
Zero-point vibrational energy (Hartree): 0.202499
Internal energy at 0 K (Hartree): -425.404529
Internal energy at 298.15 K (Hartree): -425.393573
Enthalpy at 298.15 K (Hartree): -425.392628
Free energy at 298.15 K (Hartree): -425.440439
Heat capacity at 298.15 K (cal/mol K): 40.278
Atomization energy at 0 K (kcal/mol): -2098.4810848051
Atomization energy at 298.15 K (kcal/mol): -2112.0472018761
Atomization enthalpy at 298.15 K (kcal/mol): -2125.087466405
Atomization free energy at 298.15 K (kcal/mol): -1944.7620876021