Molecule SMILES: CCC1C2CCC(C)C12
Rotational constants A, B, C (GHz): 2.29494, 1.26083, 1.09256
Dipole moment mu (Debye): 0.1744
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1321.5512
Zero-point vibrational energy (Hartree): 0.230634
Internal energy at 0 K (Hartree): -352.366055
Internal energy at 298.15 K (Hartree): -352.356569
Enthalpy at 298.15 K (Hartree): -352.355625
Free energy at 298.15 K (Hartree): -352.400196
Heat capacity at 298.15 K (cal/mol K): 36.889
Atomization energy at 0 K (kcal/mol): -2347.3473891511
Atomization energy at 298.15 K (kcal/mol): -2363.6143049581
Atomization enthalpy at 298.15 K (kcal/mol): -2377.841189006
Atomization free energy at 298.15 K (kcal/mol): -2179.6594140991