Molecule SMILES: CC(C)C1OC1(C)CO
Rotational constants A, B, C (GHz): 3.1627, 0.88774, 0.83018
Dipole moment mu (Debye): 2.0292
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1534.5159
Zero-point vibrational energy (Hartree): 0.202592
Internal energy at 0 K (Hartree): -425.419088
Internal energy at 298.15 K (Hartree): -425.40812
Enthalpy at 298.15 K (Hartree): -425.407176
Free energy at 298.15 K (Hartree): -425.455268
Heat capacity at 298.15 K (cal/mol K): 40.08
Atomization energy at 0 K (kcal/mol): -2107.6169883361
Atomization energy at 298.15 K (kcal/mol): -2121.175575299
Atomization enthalpy at 298.15 K (kcal/mol): -2134.216467337
Atomization free energy at 298.15 K (kcal/mol): -1954.067418563