Molecule SMILES: CC(C)(C)OCCO
Rotational constants A, B, C (GHz): 3.38633, 1.13094, 1.06879
Dipole moment mu (Debye): 2.4239
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1252.9861
Zero-point vibrational energy (Hartree): 0.197081
Internal energy at 0 K (Hartree): -387.341138
Internal energy at 298.15 K (Hartree): -387.330841
Enthalpy at 298.15 K (Hartree): -387.329896
Free energy at 298.15 K (Hartree): -387.37661
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -1962.5507127341
Atomization energy at 298.15 K (kcal/mol): -1975.6411779831
Atomization enthalpy at 298.15 K (kcal/mol): -1988.089074016
Atomization free energy at 298.15 K (kcal/mol): -1817.6839849941