Molecule SMILES: CC1CC11CC2(CC2)C1
Rotational constants A, B, C (GHz): 3.84861, 0.97072, 0.90848
Dipole moment mu (Debye): 0.1292
Isotropic polarizability alpha (Bohr^3): 91.4
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1421.6541
Zero-point vibrational energy (Hartree): 0.205198
Internal energy at 0 K (Hartree): -351.121204
Internal energy at 298.15 K (Hartree): -351.11206
Enthalpy at 298.15 K (Hartree): -351.111116
Free energy at 298.15 K (Hartree): -351.15573
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -2194.043802906
Atomization energy at 298.15 K (kcal/mol): -2208.7482213031
Atomization enthalpy at 298.15 K (kcal/mol): -2221.789113341
Atomization free energy at 298.15 K (kcal/mol): -2039.9683805911