Molecule SMILES: CCC1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.99099, 1.77586, 1.42277
Dipole moment mu (Debye): 0.1563
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1012.197
Zero-point vibrational energy (Hartree): 0.200534
Internal energy at 0 K (Hartree): -313.048012
Internal energy at 298.15 K (Hartree): -313.039532
Enthalpy at 298.15 K (Hartree): -313.038588
Free energy at 298.15 K (Hartree): -313.080441
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -2051.9632151261
Atomization energy at 298.15 K (kcal/mol): -2066.1951192461
Atomization enthalpy at 298.15 K (kcal/mol): -2078.643642788
Atomization free energy at 298.15 K (kcal/mol): -1905.6990248431