Molecule SMILES: C1CC11C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.52804, 1.29263, 1.17491
Dipole moment mu (Debye): 0.2588
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.1042
HOMO-LUMO gap (Hartree): 0.3591
Electronic spatial extent r2 (Bohr^2): 1124.8926
Zero-point vibrational energy (Hartree): 0.185161
Internal energy at 0 K (Hartree): -349.903044
Internal energy at 298.15 K (Hartree): -349.895987
Enthalpy at 298.15 K (Hartree): -349.895042
Free energy at 298.15 K (Hartree): -349.934131
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -2057.4890593801
Atomization energy at 298.15 K (kcal/mol): -2071.7259835721
Atomization enthalpy at 298.15 K (kcal/mol): -2083.580256091
Atomization free energy at 298.15 K (kcal/mol): -1914.626595386