Molecule SMILES: CCCC1(C)CC2CC12
Rotational constants A, B, C (GHz): 2.87288, 1.0026, 0.89706
Dipole moment mu (Debye): 0.2295
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1479.2153
Zero-point vibrational energy (Hartree): 0.228562
Internal energy at 0 K (Hartree): -352.3374
Internal energy at 298.15 K (Hartree): -352.327605
Enthalpy at 298.15 K (Hartree): -352.326661
Free energy at 298.15 K (Hartree): -352.371835
Heat capacity at 298.15 K (cal/mol K): 38.197
Atomization energy at 0 K (kcal/mol): -2329.366118756
Atomization energy at 298.15 K (kcal/mol): -2345.4391342821
Atomization enthalpy at 298.15 K (kcal/mol): -2359.66601833
Atomization free energy at 298.15 K (kcal/mol): -2161.86263135