Molecule SMILES: C1C2C3OCCC1C23
Rotational constants A, B, C (GHz): 3.25728, 2.60537, 1.96938
Dipole moment mu (Debye): 1.4446
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 755.0977
Zero-point vibrational energy (Hartree): 0.15748
Internal energy at 0 K (Hartree): -347.77256
Internal energy at 298.15 K (Hartree): -347.766533
Enthalpy at 298.15 K (Hartree): -347.765589
Free energy at 298.15 K (Hartree): -347.802366
Heat capacity at 298.15 K (cal/mol K): 25.181
Atomization energy at 0 K (kcal/mol): -1743.123993123
Atomization energy at 298.15 K (kcal/mol): -1755.340338335
Atomization enthalpy at 298.15 K (kcal/mol): -1765.416877857
Atomization free energy at 298.15 K (kcal/mol): -1621.699746605