Molecule SMILES: CC1CC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.41927, 1.54475, 1.13418
Dipole moment mu (Debye): 1.6944
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1167.886
Zero-point vibrational energy (Hartree): 0.181472
Internal energy at 0 K (Hartree): -387.049211
Internal energy at 298.15 K (Hartree): -387.040396
Enthalpy at 298.15 K (Hartree): -387.039452
Free energy at 298.15 K (Hartree): -387.082599
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -2012.5343146201
Atomization energy at 298.15 K (kcal/mol): -2025.6674504811
Atomization enthalpy at 298.15 K (kcal/mol): -2037.522350509
Atomization free energy at 298.15 K (kcal/mol): -1870.8597251631