Molecule SMILES: CC(C)(C)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.12989, 1.24801, 1.19819
Dipole moment mu (Debye): 1.078
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1322.3015
Zero-point vibrational energy (Hartree): 0.247779
Internal energy at 0 K (Hartree): -390.693679
Internal energy at 298.15 K (Hartree): -390.681581
Enthalpy at 298.15 K (Hartree): -390.680637
Free energy at 298.15 K (Hartree): -390.730477
Heat capacity at 298.15 K (cal/mol K): 45.772
Atomization energy at 0 K (kcal/mol): -2415.91592509
Atomization energy at 298.15 K (kcal/mol): -2432.320265368
Atomization enthalpy at 298.15 K (kcal/mol): -2447.733141426
Atomization free energy at 298.15 K (kcal/mol): -2236.268256007