Molecule SMILES: OC1CC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.37956, 1.68639, 1.38038
Dipole moment mu (Debye): 1.4576
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1052.4765
Zero-point vibrational energy (Hartree): 0.184121
Internal energy at 0 K (Hartree): -387.075919
Internal energy at 298.15 K (Hartree): -387.067927
Enthalpy at 298.15 K (Hartree): -387.066983
Free energy at 298.15 K (Hartree): -387.107847
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -2029.293824992
Atomization energy at 298.15 K (kcal/mol): -2042.9434007601
Atomization enthalpy at 298.15 K (kcal/mol): -2054.798300788
Atomization free energy at 298.15 K (kcal/mol): -1886.7030723951