Molecule SMILES: OC1C2CCC=CCC12
Rotational constants A, B, C (GHz): 2.71829, 1.42466, 1.13055
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1152.6648
Zero-point vibrational energy (Hartree): 0.184909
Internal energy at 0 K (Hartree): -387.081558
Internal energy at 298.15 K (Hartree): -387.073409
Enthalpy at 298.15 K (Hartree): -387.072465
Free energy at 298.15 K (Hartree): -387.113881
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -2032.832348243
Atomization energy at 298.15 K (kcal/mol): -2046.3834050981
Atomization enthalpy at 298.15 K (kcal/mol): -2058.238305126
Atomization free energy at 298.15 K (kcal/mol): -1890.4894617011