Molecule SMILES: C1CC(C1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.83238, 1.08771, 1.023
Dipole moment mu (Debye): 0.1915
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3633
Electronic spatial extent r2 (Bohr^2): 1293.1473
Zero-point vibrational energy (Hartree): 0.208043
Internal energy at 0 K (Hartree): -351.098697
Internal energy at 298.15 K (Hartree): -351.090688
Enthalpy at 298.15 K (Hartree): -351.089744
Free energy at 298.15 K (Hartree): -351.131743
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -2179.9204578431
Atomization energy at 298.15 K (kcal/mol): -2195.3370989551
Atomization enthalpy at 298.15 K (kcal/mol): -2208.377990993
Atomization free energy at 298.15 K (kcal/mol): -2024.916322208