Molecule SMILES: C1OC11C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.8943, 1.5021, 1.3914
Dipole moment mu (Debye): 1.8002
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 984.23
Zero-point vibrational energy (Hartree): 0.161818
Internal energy at 0 K (Hartree): -385.829857
Internal energy at 298.15 K (Hartree): -385.823351
Enthalpy at 298.15 K (Hartree): -385.822407
Free energy at 298.15 K (Hartree): -385.86044
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1875.2303253481
Atomization energy at 298.15 K (kcal/mol): -1888.0352740021
Atomization enthalpy at 298.15 K (kcal/mol): -1898.70418202
Atomization free energy at 298.15 K (kcal/mol): -1745.166534918