Molecule SMILES: C1CC23CCC(C=C2)C13
Rotational constants A, B, C (GHz): 2.80619, 1.85014, 1.6843
Dipole moment mu (Debye): 0.1811
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 938.3361
Zero-point vibrational energy (Hartree): 0.186856
Internal energy at 0 K (Hartree): -349.919033
Internal energy at 298.15 K (Hartree): -349.912475
Enthalpy at 298.15 K (Hartree): -349.91153
Free energy at 298.15 K (Hartree): -349.949314
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -2067.5223007811
Atomization energy at 298.15 K (kcal/mol): -2082.072351964
Atomization enthalpy at 298.15 K (kcal/mol): -2093.926624483
Atomization free energy at 298.15 K (kcal/mol): -1924.1540645331