Molecule SMILES: CCCOC(C)(C)CO
Rotational constants A, B, C (GHz): 3.67175, 0.68614, 0.672
Dipole moment mu (Debye): 0.4501
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1852.3637
Zero-point vibrational energy (Hartree): 0.224876
Internal energy at 0 K (Hartree): -426.626734
Internal energy at 298.15 K (Hartree): -426.614636
Enthalpy at 298.15 K (Hartree): -426.613692
Free energy at 298.15 K (Hartree): -426.664584
Heat capacity at 298.15 K (cal/mol K): 43.177
Atomization energy at 0 K (kcal/mol): -2237.5741022361
Atomization energy at 298.15 K (kcal/mol): -2252.2007095171
Atomization enthalpy at 298.15 K (kcal/mol): -2266.427593565
Atomization free energy at 298.15 K (kcal/mol): -2071.701510721