Molecule SMILES: C1OC2C1C1CCCC21
Rotational constants A, B, C (GHz): 2.99704, 1.56334, 1.40685
Dipole moment mu (Debye): 1.6728
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1026.9028
Zero-point vibrational energy (Hartree): 0.186261
Internal energy at 0 K (Hartree): -387.066866
Internal energy at 298.15 K (Hartree): -387.059773
Enthalpy at 298.15 K (Hartree): -387.058829
Free energy at 298.15 K (Hartree): -387.098598
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -2023.6129860151
Atomization energy at 298.15 K (kcal/mol): -2037.826692374
Atomization enthalpy at 298.15 K (kcal/mol): -2049.681592402
Atomization free energy at 298.15 K (kcal/mol): -1880.899241654