Molecule SMILES: CCCOC(C)CC
Rotational constants A, B, C (GHz): 3.29253, 0.93576, 0.77372
Dipole moment mu (Debye): 0.8826
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1592.9635
Zero-point vibrational energy (Hartree): 0.220823
Internal energy at 0 K (Hartree): -351.416749
Internal energy at 298.15 K (Hartree): -351.40587
Enthalpy at 298.15 K (Hartree): -351.404926
Free energy at 298.15 K (Hartree): -351.45338
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -2146.330528582
Atomization energy at 298.15 K (kcal/mol): -2160.83351659
Atomization enthalpy at 298.15 K (kcal/mol): -2174.468032142
Atomization free energy at 298.15 K (kcal/mol): -1989.076145673