Molecule SMILES: C1CC11C2CC3C2CC13
Rotational constants A, B, C (GHz): 2.98308, 1.82819, 1.49135
Dipole moment mu (Debye): 0.1773
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0985
HOMO-LUMO gap (Hartree): 0.3578
Electronic spatial extent r2 (Bohr^2): 971.4394
Zero-point vibrational energy (Hartree): 0.185833
Internal energy at 0 K (Hartree): -349.907159
Internal energy at 298.15 K (Hartree): -349.900473
Enthalpy at 298.15 K (Hartree): -349.899528
Free energy at 298.15 K (Hartree): -349.937723
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -2060.071258915
Atomization energy at 298.15 K (kcal/mol): -2074.5409889461
Atomization enthalpy at 298.15 K (kcal/mol): -2086.395261465
Atomization free energy at 298.15 K (kcal/mol): -1916.8806077141