Molecule SMILES: OC1CCC2(CCC2)C1
Rotational constants A, B, C (GHz): 3.6031, 1.06683, 1.00713
Dipole moment mu (Debye): 1.5834
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1299.4556
Zero-point vibrational energy (Hartree): 0.207084
Internal energy at 0 K (Hartree): -388.294172
Internal energy at 298.15 K (Hartree): -388.285356
Enthalpy at 298.15 K (Hartree): -388.284411
Free energy at 298.15 K (Hartree): -388.328128
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -2165.9069268551
Atomization energy at 298.15 K (kcal/mol): -2180.816540695
Atomization enthalpy at 298.15 K (kcal/mol): -2193.856805224
Atomization free energy at 298.15 K (kcal/mol): -2011.2178007381