Molecule SMILES: OC12CCC3C4C3C1C24
Rotational constants A, B, C (GHz): 2.89477, 1.92349, 1.41398
Dipole moment mu (Debye): 1.3875
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 948.6166
Zero-point vibrational energy (Hartree): 0.16122
Internal energy at 0 K (Hartree): -385.833255
Internal energy at 298.15 K (Hartree): -385.826149
Enthalpy at 298.15 K (Hartree): -385.825205
Free energy at 298.15 K (Hartree): -385.864503
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1877.3626009301
Atomization energy at 298.15 K (kcal/mol): -1889.791044184
Atomization enthalpy at 298.15 K (kcal/mol): -1900.459952202
Atomization free energy at 298.15 K (kcal/mol): -1747.7161039851