Molecule SMILES: OC1C2CC3OCC2C13
Rotational constants A, B, C (GHz): 3.57427, 1.55147, 1.45615
Dipole moment mu (Debye): 2.7592
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 955.0393
Zero-point vibrational energy (Hartree): 0.162893
Internal energy at 0 K (Hartree): -423.014035
Internal energy at 298.15 K (Hartree): -423.007333
Enthalpy at 298.15 K (Hartree): -423.006388
Free energy at 298.15 K (Hartree): -423.044733
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1854.127825187
Atomization energy at 298.15 K (kcal/mol): -1866.809154568
Atomization enthalpy at 298.15 K (kcal/mol): -1877.477435077
Atomization free energy at 298.15 K (kcal/mol): -1723.88017462