Molecule SMILES: CC1C2CCCC12
Rotational constants A, B, C (GHz): 3.78397, 2.47268, 2.39621
Dipole moment mu (Debye): 0.1055
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 715.1205
Zero-point vibrational energy (Hartree): 0.173954
Internal energy at 0 K (Hartree): -273.788787
Internal energy at 298.15 K (Hartree): -273.781858
Enthalpy at 298.15 K (Hartree): -273.780913
Free energy at 298.15 K (Hartree): -273.819526
Heat capacity at 298.15 K (cal/mol K): 26.535
Atomization energy at 0 K (kcal/mol): -1793.487865463
Atomization energy at 298.15 K (kcal/mol): -1806.026750301
Atomization enthalpy at 298.15 K (kcal/mol): -1816.696285828
Atomization free energy at 298.15 K (kcal/mol): -1668.661265147