Molecule SMILES: CC1CC2(C)CC12C
Rotational constants A, B, C (GHz): 2.88242, 1.83958, 1.43418
Dipole moment mu (Debye): 0.3167
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1014.2781
Zero-point vibrational energy (Hartree): 0.199299
Internal energy at 0 K (Hartree): -313.060515
Internal energy at 298.15 K (Hartree): -313.051594
Enthalpy at 298.15 K (Hartree): -313.05065
Free energy at 298.15 K (Hartree): -313.093035
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -2059.808960153
Atomization energy at 298.15 K (kcal/mol): -2073.7641328041
Atomization enthalpy at 298.15 K (kcal/mol): -2086.212656346
Atomization free energy at 298.15 K (kcal/mol): -1913.601873189