Molecule SMILES: OC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.96143, 2.09695, 1.42128
Dipole moment mu (Debye): 1.4664
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 927.7649
Zero-point vibrational energy (Hartree): 0.179721
Internal energy at 0 K (Hartree): -349.006689
Internal energy at 298.15 K (Hartree): -348.999287
Enthalpy at 298.15 K (Hartree): -348.998342
Free energy at 298.15 K (Hartree): -349.037955
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1889.69942787
Atomization energy at 298.15 K (kcal/mol): -1902.830053695
Atomization enthalpy at 298.15 K (kcal/mol): -1914.091957718
Atomization free energy at 298.15 K (kcal/mol): -1755.8203827201