Molecule SMILES: C1C2CC=CC3CC2C13
Rotational constants A, B, C (GHz): 2.36817, 2.13161, 1.70776
Dipole moment mu (Debye): 0.2532
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 930.5615
Zero-point vibrational energy (Hartree): 0.186663
Internal energy at 0 K (Hartree): -349.936438
Internal energy at 298.15 K (Hartree): -349.929757
Enthalpy at 298.15 K (Hartree): -349.928813
Free energy at 298.15 K (Hartree): -349.966888
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -2078.4440949261
Atomization energy at 298.15 K (kcal/mol): -2092.9169625021
Atomization enthalpy at 298.15 K (kcal/mol): -2104.77186253
Atomization free energy at 298.15 K (kcal/mol): -1935.181907699