Molecule SMILES: OC12C3C1C1CCC3C21
Rotational constants A, B, C (GHz): 3.89571, 1.52632, 1.39229
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 976.6312
Zero-point vibrational energy (Hartree): 0.162005
Internal energy at 0 K (Hartree): -385.84656
Internal energy at 298.15 K (Hartree): -385.839786
Enthalpy at 298.15 K (Hartree): -385.838842
Free energy at 298.15 K (Hartree): -385.877286
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1885.7116081751
Atomization energy at 298.15 K (kcal/mol): -1898.348384417
Atomization enthalpy at 298.15 K (kcal/mol): -1909.017292435
Atomization free energy at 298.15 K (kcal/mol): -1755.7375515321