Molecule SMILES: OC1CCC2CCC12
Rotational constants A, B, C (GHz): 3.04147, 2.14124, 1.53787
Dipole moment mu (Debye): 1.3739
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 892.8718
Zero-point vibrational energy (Hartree): 0.179449
Internal energy at 0 K (Hartree): -349.007366
Internal energy at 298.15 K (Hartree): -349.000011
Enthalpy at 298.15 K (Hartree): -348.999067
Free energy at 298.15 K (Hartree): -349.038858
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1890.124251463
Atomization energy at 298.15 K (kcal/mol): -1903.284370211
Atomization enthalpy at 298.15 K (kcal/mol): -1914.546901743
Atomization free energy at 298.15 K (kcal/mol): -1756.3870233471