Molecule SMILES: CC1(C)OC1(C)CO
Rotational constants A, B, C (GHz): 3.18304, 1.58263, 1.26756
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1045.4109
Zero-point vibrational energy (Hartree): 0.173771
Internal energy at 0 K (Hartree): -386.131731
Internal energy at 298.15 K (Hartree): -386.121948
Enthalpy at 298.15 K (Hartree): -386.121004
Free energy at 298.15 K (Hartree): -386.16587
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -1831.4885554851
Atomization energy at 298.15 K (kcal/mol): -1843.124454872
Atomization enthalpy at 298.15 K (kcal/mol): -1854.386986404
Atomization free energy at 298.15 K (kcal/mol): -1699.15632002