Molecule SMILES: CCCC(C)OCC
Rotational constants A, B, C (GHz): 2.66915, 1.05241, 0.80284
Dipole moment mu (Debye): 0.9629
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1543.3559
Zero-point vibrational energy (Hartree): 0.220822
Internal energy at 0 K (Hartree): -351.41677
Internal energy at 298.15 K (Hartree): -351.405922
Enthalpy at 298.15 K (Hartree): -351.404978
Free energy at 298.15 K (Hartree): -351.453327
Heat capacity at 298.15 K (cal/mol K): 38.292
Atomization energy at 0 K (kcal/mol): -2146.343706271
Atomization energy at 298.15 K (kcal/mol): -2160.866147058
Atomization enthalpy at 298.15 K (kcal/mol): -2174.50066261
Atomization free energy at 298.15 K (kcal/mol): -1989.0428876961