Molecule SMILES: C1C2C1C1CCC3C2C13
Rotational constants A, B, C (GHz): 2.65699, 1.98981, 1.69615
Dipole moment mu (Debye): 0.3024
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 925.17
Zero-point vibrational energy (Hartree): 0.187485
Internal energy at 0 K (Hartree): -349.937648
Internal energy at 298.15 K (Hartree): -349.931211
Enthalpy at 298.15 K (Hartree): -349.930267
Free energy at 298.15 K (Hartree): -349.967964
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -2079.2033808161
Atomization energy at 298.15 K (kcal/mol): -2093.8293605881
Atomization enthalpy at 298.15 K (kcal/mol): -2105.684260616
Atomization free energy at 298.15 K (kcal/mol): -1935.8571073831