Molecule SMILES: CC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.45151, 2.83173, 2.13394
Dipole moment mu (Debye): 0.2293
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3785
Electronic spatial extent r2 (Bohr^2): 734.3806
Zero-point vibrational energy (Hartree): 0.172164
Internal energy at 0 K (Hartree): -273.744309
Internal energy at 298.15 K (Hartree): -273.737277
Enthalpy at 298.15 K (Hartree): -273.736332
Free energy at 298.15 K (Hartree): -273.774697
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1765.577520161
Atomization energy at 298.15 K (kcal/mol): -1778.051771572
Atomization enthalpy at 298.15 K (kcal/mol): -1788.721307099
Atomization free energy at 298.15 K (kcal/mol): -1640.530664186