Molecule SMILES: C1CC2(CC2)CC13CC3
Rotational constants A, B, C (GHz): 3.64022, 1.11827, 1.02442
Dipole moment mu (Debye): 0.084
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3451
Electronic spatial extent r2 (Bohr^2): 1289.1923
Zero-point vibrational energy (Hartree): 0.207318
Internal energy at 0 K (Hartree): -351.146332
Internal energy at 298.15 K (Hartree): -351.137908
Enthalpy at 298.15 K (Hartree): -351.136964
Free energy at 298.15 K (Hartree): -351.180646
Heat capacity at 298.15 K (cal/mol K): 34.046
Atomization energy at 0 K (kcal/mol): -2209.811849058
Atomization energy at 298.15 K (kcal/mol): -2224.9680739351
Atomization enthalpy at 298.15 K (kcal/mol): -2238.008965973
Atomization free energy at 298.15 K (kcal/mol): -2055.6033948351