Molecule SMILES: CCCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.16797, 0.96943, 0.86495
Dipole moment mu (Debye): 0.1046
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1508.2568
Zero-point vibrational energy (Hartree): 0.229436
Internal energy at 0 K (Hartree): -352.342049
Internal energy at 298.15 K (Hartree): -352.332404
Enthalpy at 298.15 K (Hartree): -352.33146
Free energy at 298.15 K (Hartree): -352.377341
Heat capacity at 298.15 K (cal/mol K): 36.745
Atomization energy at 0 K (kcal/mol): -2332.283408097
Atomization energy at 298.15 K (kcal/mol): -2348.4505499731
Atomization enthalpy at 298.15 K (kcal/mol): -2362.677434021
Atomization free energy at 298.15 K (kcal/mol): -2165.3176959041