Molecule SMILES: C1CC2C1C21CCCC1
Rotational constants A, B, C (GHz): 3.62133, 1.20884, 1.09786
Dipole moment mu (Debye): 0.1315
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1226.1825
Zero-point vibrational energy (Hartree): 0.208705
Internal energy at 0 K (Hartree): -351.143497
Internal energy at 298.15 K (Hartree): -351.135539
Enthalpy at 298.15 K (Hartree): -351.134594
Free energy at 298.15 K (Hartree): -351.176183
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -2208.0328610431
Atomization energy at 298.15 K (kcal/mol): -2223.4815051141
Atomization enthalpy at 298.15 K (kcal/mol): -2236.521769643
Atomization free energy at 298.15 K (kcal/mol): -2052.802822168