Molecule SMILES: C1C2CC3CCCC2C13
Rotational constants A, B, C (GHz): 2.8382, 1.75513, 1.50182
Dipole moment mu (Debye): 0.1582
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3591
Electronic spatial extent r2 (Bohr^2): 1008.9603
Zero-point vibrational energy (Hartree): 0.211981
Internal energy at 0 K (Hartree): -351.167236
Internal energy at 298.15 K (Hartree): -351.160535
Enthalpy at 298.15 K (Hartree): -351.15959
Free energy at 298.15 K (Hartree): -351.197792
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -2222.929297194
Atomization energy at 298.15 K (kcal/mol): -2239.1667200781
Atomization enthalpy at 298.15 K (kcal/mol): -2252.206984607
Atomization free energy at 298.15 K (kcal/mol): -2066.3626641491