Molecule SMILES: CC1C2CC1CC(C)C2
Rotational constants A, B, C (GHz): 3.13697, 1.17348, 1.11347
Dipole moment mu (Debye): 0.0752
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 1287.4829
Zero-point vibrational energy (Hartree): 0.231561
Internal energy at 0 K (Hartree): -352.368334
Internal energy at 298.15 K (Hartree): -352.359614
Enthalpy at 298.15 K (Hartree): -352.35867
Free energy at 298.15 K (Hartree): -352.401021
Heat capacity at 298.15 K (cal/mol K): 35.667
Atomization energy at 0 K (kcal/mol): -2348.777482162
Atomization energy at 298.15 K (kcal/mol): -2365.5250698631
Atomization enthalpy at 298.15 K (kcal/mol): -2379.751953911
Atomization free energy at 298.15 K (kcal/mol): -2180.1771090241