Molecule SMILES: C1C2CCCC3CC2C13
Rotational constants A, B, C (GHz): 2.25254, 2.00987, 1.61872
Dipole moment mu (Debye): 0.0568
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 993.2295
Zero-point vibrational energy (Hartree): 0.210812
Internal energy at 0 K (Hartree): -351.137526
Internal energy at 298.15 K (Hartree): -351.130453
Enthalpy at 298.15 K (Hartree): -351.129509
Free energy at 298.15 K (Hartree): -351.168476
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -2204.286004804
Atomization energy at 298.15 K (kcal/mol): -2220.2899943401
Atomization enthalpy at 298.15 K (kcal/mol): -2233.330886378
Atomization free energy at 298.15 K (kcal/mol): -2047.9666103051