Molecule SMILES: C1CC2CCCCC12
Rotational constants A, B, C (GHz): 3.26041, 1.97482, 1.47693
Dipole moment mu (Debye): 0.131
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 947.5242
Zero-point vibrational energy (Hartree): 0.204466
Internal energy at 0 K (Hartree): -313.083358
Internal energy at 298.15 K (Hartree): -313.076308
Enthalpy at 298.15 K (Hartree): -313.075364
Free energy at 298.15 K (Hartree): -313.114203
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -2074.14314824
Atomization energy at 298.15 K (kcal/mol): -2089.27239023
Atomization enthalpy at 298.15 K (kcal/mol): -2101.720913772
Atomization free energy at 298.15 K (kcal/mol): -1926.884983701