Molecule SMILES: C1CC23CCC2CCC13
Rotational constants A, B, C (GHz): 2.42726, 1.82424, 1.2717
Dipole moment mu (Debye): 0.031
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1092.0354
Zero-point vibrational energy (Hartree): 0.208656
Internal energy at 0 K (Hartree): -351.151018
Internal energy at 298.15 K (Hartree): -351.143136
Enthalpy at 298.15 K (Hartree): -351.142192
Free energy at 298.15 K (Hartree): -351.184993
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -2212.7523562321
Atomization energy at 298.15 K (kcal/mol): -2228.2486909871
Atomization enthalpy at 298.15 K (kcal/mol): -2241.289583025
Atomization free energy at 298.15 K (kcal/mol): -2058.3311764581