Molecule SMILES: OC1C2CC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.11133, 1.36628, 1.18836
Dipole moment mu (Debye): 1.407
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1130.346
Zero-point vibrational energy (Hartree): 0.183204
Internal energy at 0 K (Hartree): -387.043412
Internal energy at 298.15 K (Hartree): -387.035201
Enthalpy at 298.15 K (Hartree): -387.034256
Free energy at 298.15 K (Hartree): -387.075936
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -2008.895389929
Atomization energy at 298.15 K (kcal/mol): -2022.4075412261
Atomization enthalpy at 298.15 K (kcal/mol): -2034.261813745
Atomization free energy at 298.15 K (kcal/mol): -1866.678632696