Molecule SMILES: CCOCCC(C)(C)C
Rotational constants A, B, C (GHz): 3.72564, 0.58847, 0.58074
Dipole moment mu (Debye): 0.8865
Isotropic polarizability alpha (Bohr^3): 94.24
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 2144.9581
Zero-point vibrational energy (Hartree): 0.248595
Internal energy at 0 K (Hartree): -390.700787
Internal energy at 298.15 K (Hartree): -390.688633
Enthalpy at 298.15 K (Hartree): -390.687689
Free energy at 298.15 K (Hartree): -390.738761
Heat capacity at 298.15 K (cal/mol K): 43.971
Atomization energy at 0 K (kcal/mol): -2420.376259062
Atomization energy at 298.15 K (kcal/mol): -2436.745458836
Atomization enthalpy at 298.15 K (kcal/mol): -2452.158334894
Atomization free energy at 298.15 K (kcal/mol): -2241.466540563