Molecule SMILES: CCOCC(C)C1CC1
Rotational constants A, B, C (GHz): 3.87521, 0.66371, 0.60148
Dipole moment mu (Debye): 0.9103
Isotropic polarizability alpha (Bohr^3): 90.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1972.2803
Zero-point vibrational energy (Hartree): 0.226862
Internal energy at 0 K (Hartree): -389.479479
Internal energy at 298.15 K (Hartree): -389.468389
Enthalpy at 298.15 K (Hartree): -389.467445
Free energy at 298.15 K (Hartree): -389.516637
Heat capacity at 298.15 K (cal/mol K): 39.901
Atomization energy at 0 K (kcal/mol): -2281.8461172041
Atomization energy at 298.15 K (kcal/mol): -2297.105881066
Atomization enthalpy at 298.15 K (kcal/mol): -2311.332765114
Atomization free energy at 298.15 K (kcal/mol): -2115.795313133