Molecule SMILES: CC(C)(C)OC
Rotational constants A, B, C (GHz): 4.35981, 2.71989, 2.7163
Dipole moment mu (Debye): 1.0896
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 644.1742
Zero-point vibrational energy (Hartree): 0.163225
Internal energy at 0 K (Hartree): -272.835594
Internal energy at 298.15 K (Hartree): -272.827416
Enthalpy at 298.15 K (Hartree): -272.826471
Free energy at 298.15 K (Hartree): -272.867062
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1590.031877411
Atomization energy at 298.15 K (kcal/mol): -1600.897195746
Atomization enthalpy at 298.15 K (kcal/mol): -1610.974362777
Atomization free energy at 298.15 K (kcal/mol): -1474.533825889