Molecule SMILES: CC1CC2CC3CC2C13
Rotational constants A, B, C (GHz): 2.8926, 1.63283, 1.49615
Dipole moment mu (Debye): 0.1598
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3591
Electronic spatial extent r2 (Bohr^2): 1032.0988
Zero-point vibrational energy (Hartree): 0.210437
Internal energy at 0 K (Hartree): -351.163325
Internal energy at 298.15 K (Hartree): -351.156156
Enthalpy at 298.15 K (Hartree): -351.155211
Free energy at 298.15 K (Hartree): -351.194395
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -2220.475109495
Atomization energy at 298.15 K (kcal/mol): -2236.4188581671
Atomization enthalpy at 298.15 K (kcal/mol): -2249.459122696
Atomization free energy at 298.15 K (kcal/mol): -2064.231016076