Molecule SMILES: C1C2CCC11COCC21
Rotational constants A, B, C (GHz): 3.32729, 1.60837, 1.38875
Dipole moment mu (Debye): 1.6547
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1004.7553
Zero-point vibrational energy (Hartree): 0.18694
Internal energy at 0 K (Hartree): -387.07563
Internal energy at 298.15 K (Hartree): -387.06875
Enthalpy at 298.15 K (Hartree): -387.067806
Free energy at 298.15 K (Hartree): -387.106613
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -2029.1124748911
Atomization energy at 298.15 K (kcal/mol): -2043.4598406671
Atomization enthalpy at 298.15 K (kcal/mol): -2055.314740695
Atomization free energy at 298.15 K (kcal/mol): -1885.9287262891