Molecule SMILES: C1C2OC3CCC(C3)C12
Rotational constants A, B, C (GHz): 2.54002, 1.91499, 1.65675
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 945.1956
Zero-point vibrational energy (Hartree): 0.186757
Internal energy at 0 K (Hartree): -387.089393
Internal energy at 298.15 K (Hartree): -387.082541
Enthalpy at 298.15 K (Hartree): -387.081597
Free energy at 298.15 K (Hartree): -387.120241
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -2037.748881258
Atomization energy at 298.15 K (kcal/mol): -2052.113817286
Atomization enthalpy at 298.15 K (kcal/mol): -2063.968717314
Atomization free energy at 298.15 K (kcal/mol): -1894.480418941