Molecule SMILES: CCC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.09404, 1.43735, 1.37581
Dipole moment mu (Debye): 0.1116
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3688
Electronic spatial extent r2 (Bohr^2): 1046.8137
Zero-point vibrational energy (Hartree): 0.203024
Internal energy at 0 K (Hartree): -313.067433
Internal energy at 298.15 K (Hartree): -313.059861
Enthalpy at 298.15 K (Hartree): -313.058916
Free energy at 298.15 K (Hartree): -313.09919
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -2064.150067415
Atomization energy at 298.15 K (kcal/mol): -2078.9517497071
Atomization enthalpy at 298.15 K (kcal/mol): -2091.39964574
Atomization free energy at 298.15 K (kcal/mol): -1917.4641910841