Molecule SMILES: C1C23CCC12CCCC3
Rotational constants A, B, C (GHz): 2.6521, 1.64842, 1.35436
Dipole moment mu (Debye): 0.4586
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1079.3609
Zero-point vibrational energy (Hartree): 0.209363
Internal energy at 0 K (Hartree): -351.149628
Internal energy at 298.15 K (Hartree): -351.141982
Enthalpy at 298.15 K (Hartree): -351.141038
Free energy at 298.15 K (Hartree): -351.181197
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -2211.8801187221
Atomization energy at 298.15 K (kcal/mol): -2227.5245456011
Atomization enthalpy at 298.15 K (kcal/mol): -2240.565437639
Atomization free energy at 298.15 K (kcal/mol): -2055.9491522941