Molecule SMILES: CC1(C)C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.00297, 1.81351, 1.40202
Dipole moment mu (Debye): 0.2713
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1102.1347
Zero-point vibrational energy (Hartree): 0.204991
Internal energy at 0 K (Hartree): -351.119023
Internal energy at 298.15 K (Hartree): -351.110056
Enthalpy at 298.15 K (Hartree): -351.109112
Free energy at 298.15 K (Hartree): -351.151686
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -2192.6752057771
Atomization energy at 298.15 K (kcal/mol): -2207.4906932671
Atomization enthalpy at 298.15 K (kcal/mol): -2220.531585305
Atomization free energy at 298.15 K (kcal/mol): -2037.430734195