Molecule SMILES: C1CC11CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.90715, 1.38354, 1.28919
Dipole moment mu (Debye): 0.1013
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.1051
HOMO-LUMO gap (Hartree): 0.3585
Electronic spatial extent r2 (Bohr^2): 1073.9457
Zero-point vibrational energy (Hartree): 0.18537
Internal energy at 0 K (Hartree): -349.907038
Internal energy at 298.15 K (Hartree): -349.900131
Enthalpy at 298.15 K (Hartree): -349.899187
Free energy at 298.15 K (Hartree): -349.938049
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -2059.995330326
Atomization energy at 298.15 K (kcal/mol): -2074.3263808681
Atomization enthalpy at 298.15 K (kcal/mol): -2086.181280896
Atomization free energy at 298.15 K (kcal/mol): -1917.085175648