Molecule SMILES: CC1CCC2(CCC2)C1
Rotational constants A, B, C (GHz): 3.56575, 1.02738, 0.96205
Dipole moment mu (Debye): 0.1271
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3606
Electronic spatial extent r2 (Bohr^2): 1395.6563
Zero-point vibrational energy (Hartree): 0.230785
Internal energy at 0 K (Hartree): -352.370409
Internal energy at 298.15 K (Hartree): -352.361365
Enthalpy at 298.15 K (Hartree): -352.360421
Free energy at 298.15 K (Hartree): -352.404778
Heat capacity at 298.15 K (cal/mol K): 35.871
Atomization energy at 0 K (kcal/mol): -2350.079563337
Atomization energy at 298.15 K (kcal/mol): -2366.6238381221
Atomization enthalpy at 298.15 K (kcal/mol): -2380.85072217
Atomization free energy at 298.15 K (kcal/mol): -2182.5346603371