Molecule SMILES: CC1=CCC2CC1C2
Rotational constants A, B, C (GHz): 3.4759, 2.02161, 1.62157
Dipole moment mu (Debye): 0.1816
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 890.9752
Zero-point vibrational energy (Hartree): 0.179637
Internal energy at 0 K (Hartree): -311.877087
Internal energy at 298.15 K (Hartree): -311.870119
Enthalpy at 298.15 K (Hartree): -311.869175
Free energy at 298.15 K (Hartree): -311.907722
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1945.048859215
Atomization energy at 298.15 K (kcal/mol): -1958.452451455
Atomization enthalpy at 298.15 K (kcal/mol): -1969.714982987
Atomization free energy at 298.15 K (kcal/mol): -1811.029879558