Molecule SMILES: CCC1CCC11CCC1
Rotational constants A, B, C (GHz): 2.77114, 1.10239, 0.93815
Dipole moment mu (Debye): 0.0921
Isotropic polarizability alpha (Bohr^3): 92.93
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1418.7885
Zero-point vibrational energy (Hartree): 0.229376
Internal energy at 0 K (Hartree): -352.344293
Internal energy at 298.15 K (Hartree): -352.334737
Enthalpy at 298.15 K (Hartree): -352.333793
Free energy at 298.15 K (Hartree): -352.378762
Heat capacity at 298.15 K (cal/mol K): 36.883
Atomization energy at 0 K (kcal/mol): -2333.691538293
Atomization energy at 298.15 K (kcal/mol): -2349.9145284701
Atomization enthalpy at 298.15 K (kcal/mol): -2364.141412518
Atomization free energy at 298.15 K (kcal/mol): -2166.2093861931