Molecule SMILES: CC1CC2(CC2)C11CC1
Rotational constants A, B, C (GHz): 2.36461, 1.52234, 1.12615
Dipole moment mu (Debye): 0.2494
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1208.2579
Zero-point vibrational energy (Hartree): 0.205291
Internal energy at 0 K (Hartree): -351.121484
Internal energy at 298.15 K (Hartree): -351.112447
Enthalpy at 298.15 K (Hartree): -351.111503
Free energy at 298.15 K (Hartree): -351.15504
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -2194.2195054261
Atomization energy at 298.15 K (kcal/mol): -2208.9910672861
Atomization enthalpy at 298.15 K (kcal/mol): -2222.031959324
Atomization free energy at 298.15 K (kcal/mol): -2039.535399381