Molecule SMILES: CC1C2(CC2)CC13CC3
Rotational constants A, B, C (GHz): 2.92301, 1.27356, 1.06287
Dipole moment mu (Debye): 0.0711
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1254.4305
Zero-point vibrational energy (Hartree): 0.205223
Internal energy at 0 K (Hartree): -351.120934
Internal energy at 298.15 K (Hartree): -351.111875
Enthalpy at 298.15 K (Hartree): -351.110931
Free energy at 298.15 K (Hartree): -351.154794
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -2193.874375476
Atomization energy at 298.15 K (kcal/mol): -2208.6321321381
Atomization enthalpy at 298.15 K (kcal/mol): -2221.673024176
Atomization free energy at 298.15 K (kcal/mol): -2039.381032167