Molecule SMILES: C1CC11C2C3CC2C13
Rotational constants A, B, C (GHz): 5.93576, 1.6732, 1.59271
Dipole moment mu (Debye): 0.0983
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.1057
HOMO-LUMO gap (Hartree): 0.3613
Electronic spatial extent r2 (Bohr^2): 865.3214
Zero-point vibrational energy (Hartree): 0.154941
Internal energy at 0 K (Hartree): -310.570728
Internal energy at 298.15 K (Hartree): -310.564491
Enthalpy at 298.15 K (Hartree): -310.563547
Free energy at 298.15 K (Hartree): -310.600711
Heat capacity at 298.15 K (cal/mol K): 26.054
Atomization energy at 0 K (kcal/mol): -1753.148449398
Atomization energy at 298.15 K (kcal/mol): -1765.233645229
Atomization enthalpy at 298.15 K (kcal/mol): -1775.310184751
Atomization free energy at 298.15 K (kcal/mol): -1632.091295645