Molecule SMILES: OC1C2CCC22CCC12
Rotational constants A, B, C (GHz): 2.35578, 1.84979, 1.22713
Dipole moment mu (Debye): 1.3151
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1075.3774
Zero-point vibrational energy (Hartree): 0.183657
Internal energy at 0 K (Hartree): -387.0456
Internal energy at 298.15 K (Hartree): -387.03759
Enthalpy at 298.15 K (Hartree): -387.036646
Free energy at 298.15 K (Hartree): -387.07799
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -2010.268379621
Atomization energy at 298.15 K (kcal/mol): -2023.9066602271
Atomization enthalpy at 298.15 K (kcal/mol): -2035.761560255
Atomization free energy at 298.15 K (kcal/mol): -1867.9675361821