Molecule SMILES: OC12C3C4C5C3C1C5C24
Rotational constants A, B, C (GHz): 3.32179, 1.96283, 1.96001
Dipole moment mu (Debye): 1.2768
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 803.2692
Zero-point vibrational energy (Hartree): 0.137241
Internal energy at 0 K (Hartree): -384.569788
Internal energy at 298.15 K (Hartree): -384.563892
Enthalpy at 298.15 K (Hartree): -384.562947
Free energy at 298.15 K (Hartree): -384.59956
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1712.3773071411
Atomization energy at 298.15 K (kcal/mol): -1723.787930797
Atomization enthalpy at 298.15 K (kcal/mol): -1733.270219296
Atomization free energy at 298.15 K (kcal/mol): -1595.1755686841