Molecule SMILES: CC1(C2CC2)C2CCC12
Rotational constants A, B, C (GHz): 3.78577, 1.06685, 1.04159
Dipole moment mu (Debye): 0.214
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1299.5949
Zero-point vibrational energy (Hartree): 0.206491
Internal energy at 0 K (Hartree): -351.111026
Internal energy at 298.15 K (Hartree): -351.102254
Enthalpy at 298.15 K (Hartree): -351.10131
Free energy at 298.15 K (Hartree): -351.144455
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -2187.657016304
Atomization energy at 298.15 K (kcal/mol): -2202.5948680491
Atomization enthalpy at 298.15 K (kcal/mol): -2215.635760087
Atomization free energy at 298.15 K (kcal/mol): -2032.8932166161