Molecule SMILES: CCC1CC2(C)C(C)C12
Rotational constants A, B, C (GHz): 2.59226, 1.12664, 0.93998
Dipole moment mu (Debye): 0.2296
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1429.6889
Zero-point vibrational energy (Hartree): 0.228243
Internal energy at 0 K (Hartree): -352.3406
Internal energy at 298.15 K (Hartree): -352.330432
Enthalpy at 298.15 K (Hartree): -352.329487
Free energy at 298.15 K (Hartree): -352.375173
Heat capacity at 298.15 K (cal/mol K): 39.015
Atomization energy at 0 K (kcal/mol): -2331.374147556
Atomization energy at 298.15 K (kcal/mol): -2347.2131022251
Atomization enthalpy at 298.15 K (kcal/mol): -2361.439358764
Atomization free energy at 298.15 K (kcal/mol): -2163.9572563921