Molecule SMILES: C1C2C3CC3C3(CC3)C12
Rotational constants A, B, C (GHz): 2.67275, 1.73544, 1.35092
Dipole moment mu (Debye): 0.2977
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1037.8138
Zero-point vibrational energy (Hartree): 0.184813
Internal energy at 0 K (Hartree): -349.919743
Internal energy at 298.15 K (Hartree): -349.912426
Enthalpy at 298.15 K (Hartree): -349.911482
Free energy at 298.15 K (Hartree): -349.951088
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -2067.967832171
Atomization energy at 298.15 K (kcal/mol): -2082.0416040231
Atomization enthalpy at 298.15 K (kcal/mol): -2093.896504051
Atomization free energy at 298.15 K (kcal/mol): -1925.2672654991