Molecule SMILES: CC12CC1C1(C)CC21C
Rotational constants A, B, C (GHz): 2.25044, 1.62695, 1.29783
Dipole moment mu (Debye): 0.4131
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1147.6056
Zero-point vibrational energy (Hartree): 0.204075
Internal energy at 0 K (Hartree): -351.102804
Internal energy at 298.15 K (Hartree): -351.093331
Enthalpy at 298.15 K (Hartree): -351.092387
Free energy at 298.15 K (Hartree): -351.136034
Heat capacity at 298.15 K (cal/mol K): 37.528
Atomization energy at 0 K (kcal/mol): -2182.497637306
Atomization energy at 298.15 K (kcal/mol): -2196.9956052421
Atomization enthalpy at 298.15 K (kcal/mol): -2210.03649728
Atomization free energy at 298.15 K (kcal/mol): -2027.6089633271