Molecule SMILES: OC12CC3CC4C(C14)C23
Rotational constants A, B, C (GHz): 2.97231, 1.98727, 1.57175
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 900.6564
Zero-point vibrational energy (Hartree): 0.161789
Internal energy at 0 K (Hartree): -385.85508
Internal energy at 298.15 K (Hartree): -385.848532
Enthalpy at 298.15 K (Hartree): -385.847588
Free energy at 298.15 K (Hartree): -385.885385
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1891.057984855
Atomization energy at 298.15 K (kcal/mol): -1903.836578131
Atomization enthalpy at 298.15 K (kcal/mol): -1914.505486149
Atomization free energy at 298.15 K (kcal/mol): -1760.819746923