Molecule SMILES: CC1COC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.28618, 1.45554, 1.14349
Dipole moment mu (Debye): 1.7331
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1213.4884
Zero-point vibrational energy (Hartree): 0.203178
Internal energy at 0 K (Hartree): -425.415144
Internal energy at 298.15 K (Hartree): -425.40472
Enthalpy at 298.15 K (Hartree): -425.403776
Free energy at 298.15 K (Hartree): -425.449679
Heat capacity at 298.15 K (cal/mol K): 39.388
Atomization energy at 0 K (kcal/mol): -2105.1420928401
Atomization energy at 298.15 K (kcal/mol): -2119.042044699
Atomization enthalpy at 298.15 K (kcal/mol): -2132.082936737
Atomization free energy at 298.15 K (kcal/mol): -1950.560270762