Molecule SMILES: CC1(C)CC2CC1C2
Rotational constants A, B, C (GHz): 3.24611, 1.98403, 1.77959
Dipole moment mu (Debye): 0.0669
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3734
Electronic spatial extent r2 (Bohr^2): 893.994
Zero-point vibrational energy (Hartree): 0.202456
Internal energy at 0 K (Hartree): -313.068843
Internal energy at 298.15 K (Hartree): -313.06137
Enthalpy at 298.15 K (Hartree): -313.060426
Free energy at 298.15 K (Hartree): -313.09971
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -2065.034855105
Atomization energy at 298.15 K (kcal/mol): -2079.8986607881
Atomization enthalpy at 298.15 K (kcal/mol): -2092.34718433
Atomization free energy at 298.15 K (kcal/mol): -1917.7904957641