Molecule SMILES: CC12CC1CCCC2
Rotational constants A, B, C (GHz): 3.14167, 1.88617, 1.49822
Dipole moment mu (Debye): 0.1701
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 966.9501
Zero-point vibrational energy (Hartree): 0.202962
Internal energy at 0 K (Hartree): -313.084929
Internal energy at 298.15 K (Hartree): -313.077248
Enthalpy at 298.15 K (Hartree): -313.076304
Free energy at 298.15 K (Hartree): -313.116259
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -2075.128964879
Atomization energy at 298.15 K (kcal/mol): -2089.8622486901
Atomization enthalpy at 298.15 K (kcal/mol): -2102.310772232
Atomization free energy at 298.15 K (kcal/mol): -1928.1751422051