Molecule SMILES: CC12CCC=C1CC=C2
Rotational constants A, B, C (GHz): 2.62947, 1.69683, 1.34664
Dipole moment mu (Debye): 0.1839
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1055.1436
Zero-point vibrational energy (Hartree): 0.184502
Internal energy at 0 K (Hartree): -349.97964
Internal energy at 298.15 K (Hartree): -349.971782
Enthalpy at 298.15 K (Hartree): -349.970838
Free energy at 298.15 K (Hartree): -350.011382
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -2105.5537387441
Atomization energy at 298.15 K (kcal/mol): -2119.2880282271
Atomization enthalpy at 298.15 K (kcal/mol): -2131.142928255
Atomization free energy at 298.15 K (kcal/mol): -1963.1022931451