Molecule SMILES: CC(C)(C)OC(C)(C)C
Rotational constants A, B, C (GHz): 2.29474, 1.09646, 1.08735
Dipole moment mu (Debye): 0.9315
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1409.7215
Zero-point vibrational energy (Hartree): 0.24738
Internal energy at 0 K (Hartree): -390.702234
Internal energy at 298.15 K (Hartree): -390.690456
Enthalpy at 298.15 K (Hartree): -390.689512
Free energy at 298.15 K (Hartree): -390.737675
Heat capacity at 298.15 K (cal/mol K): 45.934
Atomization energy at 0 K (kcal/mol): -2421.284264585
Atomization energy at 298.15 K (kcal/mol): -2437.889407743
Atomization enthalpy at 298.15 K (kcal/mol): -2453.302283801
Atomization free energy at 298.15 K (kcal/mol): -2240.7850657891