Molecule SMILES: CCCCC1CC1C
Rotational constants A, B, C (GHz): 5.30739, 0.74969, 0.70503
Dipole moment mu (Debye): 0.1092
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3528
Electronic spatial extent r2 (Bohr^2): 1725.4016
Zero-point vibrational energy (Hartree): 0.222597
Internal energy at 0 K (Hartree): -314.271811
Internal energy at 298.15 K (Hartree): -314.261755
Enthalpy at 298.15 K (Hartree): -314.260811
Free energy at 298.15 K (Hartree): -314.307236
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -2192.056481903
Atomization energy at 298.15 K (kcal/mol): -2207.0765373271
Atomization enthalpy at 298.15 K (kcal/mol): -2220.711052879
Atomization free energy at 298.15 K (kcal/mol): -2034.301346812