Molecule SMILES: C1OC2C3C4CC(C34)C12
Rotational constants A, B, C (GHz): 3.23024, 1.83466, 1.66858
Dipole moment mu (Debye): 1.921
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 890.257
Zero-point vibrational energy (Hartree): 0.16315
Internal energy at 0 K (Hartree): -385.842925
Internal energy at 298.15 K (Hartree): -385.836758
Enthalpy at 298.15 K (Hartree): -385.835813
Free energy at 298.15 K (Hartree): -385.873144
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1883.43061296
Atomization energy at 298.15 K (kcal/mol): -1896.448287165
Atomization enthalpy at 298.15 K (kcal/mol): -1907.116567674
Atomization free energy at 298.15 K (kcal/mol): -1753.1384092541