Molecule SMILES: CC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.28414, 2.24049, 1.97724
Dipole moment mu (Debye): 0.1779
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 813.7679
Zero-point vibrational energy (Hartree): 0.17942
Internal energy at 0 K (Hartree): -311.833179
Internal energy at 298.15 K (Hartree): -311.826491
Enthalpy at 298.15 K (Hartree): -311.825547
Free energy at 298.15 K (Hartree): -311.863532
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1917.496194043
Atomization energy at 298.15 K (kcal/mol): -1931.075488803
Atomization enthalpy at 298.15 K (kcal/mol): -1942.338020335
Atomization free energy at 298.15 K (kcal/mol): -1783.3002568481