Molecule SMILES: C1CC11CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.31698, 1.52877, 1.42996
Dipole moment mu (Debye): 0.3147
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1020.2389
Zero-point vibrational energy (Hartree): 0.185394
Internal energy at 0 K (Hartree): -349.923272
Internal energy at 298.15 K (Hartree): -349.916254
Enthalpy at 298.15 K (Hartree): -349.91531
Free energy at 298.15 K (Hartree): -349.954361
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -2070.182311432
Atomization energy at 298.15 K (kcal/mol): -2084.4437084751
Atomization enthalpy at 298.15 K (kcal/mol): -2096.298608503
Atomization free energy at 298.15 K (kcal/mol): -1927.3211024561