Molecule SMILES: C1C2CC3CCCC1C23
Rotational constants A, B, C (GHz): 2.59016, 1.84938, 1.34015
Dipole moment mu (Debye): 0.1918
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1050.2863
Zero-point vibrational energy (Hartree): 0.210359
Internal energy at 0 K (Hartree): -351.146283
Internal energy at 298.15 K (Hartree): -351.139044
Enthalpy at 298.15 K (Hartree): -351.1381
Free energy at 298.15 K (Hartree): -351.177715
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -2209.781101117
Atomization energy at 298.15 K (kcal/mol): -2225.6809241591
Atomization enthalpy at 298.15 K (kcal/mol): -2238.721816197
Atomization free energy at 298.15 K (kcal/mol): -2053.764165956