Molecule SMILES: CC1COC(C)(C)CO1
Rotational constants A, B, C (GHz): 3.11325, 1.17617, 1.09066
Dipole moment mu (Debye): 0.0778
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1268.5898
Zero-point vibrational energy (Hartree): 0.204816
Internal energy at 0 K (Hartree): -425.442399
Internal energy at 298.15 K (Hartree): -425.432828
Enthalpy at 298.15 K (Hartree): -425.431884
Free energy at 298.15 K (Hartree): -425.475893
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -2122.2448506351
Atomization energy at 298.15 K (kcal/mol): -2136.680067671
Atomization enthalpy at 298.15 K (kcal/mol): -2149.720959709
Atomization free energy at 298.15 K (kcal/mol): -1967.009791688