Molecule SMILES: CC1CC(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.31404, 1.53677, 1.15158
Dipole moment mu (Debye): 0.0831
Isotropic polarizability alpha (Bohr^3): 91.76
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3565
Electronic spatial extent r2 (Bohr^2): 1222.3984
Zero-point vibrational energy (Hartree): 0.231785
Internal energy at 0 K (Hartree): -352.368776
Internal energy at 298.15 K (Hartree): -352.360185
Enthalpy at 298.15 K (Hartree): -352.359241
Free energy at 298.15 K (Hartree): -352.401266
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -2349.0548411401
Atomization energy at 298.15 K (kcal/mol): -2365.8833775021
Atomization enthalpy at 298.15 K (kcal/mol): -2380.11026155
Atomization free energy at 298.15 K (kcal/mol): -2180.3308487291