Molecule SMILES: C1CC2C3CCCC23C1
Rotational constants A, B, C (GHz): 3.41332, 1.3709, 1.18914
Dipole moment mu (Debye): 0.1281
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1153.7527
Zero-point vibrational energy (Hartree): 0.210514
Internal energy at 0 K (Hartree): -351.183759
Internal energy at 298.15 K (Hartree): -351.176298
Enthalpy at 298.15 K (Hartree): -351.175354
Free energy at 298.15 K (Hartree): -351.215157
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -2233.2976284011
Atomization energy at 298.15 K (kcal/mol): -2249.0581444451
Atomization enthalpy at 298.15 K (kcal/mol): -2262.099036483
Atomization free energy at 298.15 K (kcal/mol): -2077.259357934