Molecule SMILES: CC1C2CC(C)(C)CC12
Rotational constants A, B, C (GHz): 2.77769, 1.26108, 1.15102
Dipole moment mu (Debye): 0.1162
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1257.0359
Zero-point vibrational energy (Hartree): 0.229604
Internal energy at 0 K (Hartree): -352.367458
Internal energy at 298.15 K (Hartree): -352.358047
Enthalpy at 298.15 K (Hartree): -352.357102
Free energy at 298.15 K (Hartree): -352.400917
Heat capacity at 298.15 K (cal/mol K): 37.833
Atomization energy at 0 K (kcal/mol): -2348.227784278
Atomization energy at 298.15 K (kcal/mol): -2364.5417632601
Atomization enthalpy at 298.15 K (kcal/mol): -2378.768019799
Atomization free energy at 298.15 K (kcal/mol): -2180.111848088