Molecule SMILES: CCC1(CC1)CC2CC2
Rotational constants A, B, C (GHz): 2.93568, 0.92458, 0.83444
Dipole moment mu (Debye): 0.2886
Isotropic polarizability alpha (Bohr^3): 92.62
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1556.4191
Zero-point vibrational energy (Hartree): 0.228458
Internal energy at 0 K (Hartree): -352.333935
Internal energy at 298.15 K (Hartree): -352.323793
Enthalpy at 298.15 K (Hartree): -352.322849
Free energy at 298.15 K (Hartree): -352.369781
Heat capacity at 298.15 K (cal/mol K): 38.584
Atomization energy at 0 K (kcal/mol): -2327.191800071
Atomization energy at 298.15 K (kcal/mol): -2343.0470699741
Atomization enthalpy at 298.15 K (kcal/mol): -2357.273954022
Atomization free energy at 298.15 K (kcal/mol): -2160.573727864