Molecule SMILES: C1CC2CCCC3C1C23
Rotational constants A, B, C (GHz): 2.30332, 1.94697, 1.53271
Dipole moment mu (Debye): 0.104
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1013.2785
Zero-point vibrational energy (Hartree): 0.211475
Internal energy at 0 K (Hartree): -351.174422
Internal energy at 298.15 K (Hartree): -351.167284
Enthalpy at 298.15 K (Hartree): -351.16634
Free energy at 298.15 K (Hartree): -351.205532
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -2227.438576868
Atomization energy at 298.15 K (kcal/mol): -2243.4017783191
Atomization enthalpy at 298.15 K (kcal/mol): -2256.442670357
Atomization free energy at 298.15 K (kcal/mol): -2071.2195838091