Molecule SMILES: CC1C2CCCC1C2C
Rotational constants A, B, C (GHz): 2.09347, 1.57907, 1.35006
Dipole moment mu (Debye): 0.0519
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1173.1344
Zero-point vibrational energy (Hartree): 0.231923
Internal energy at 0 K (Hartree): -352.365754
Internal energy at 298.15 K (Hartree): -352.35695
Enthalpy at 298.15 K (Hartree): -352.356006
Free energy at 298.15 K (Hartree): -352.398426
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -2347.158508942
Atomization energy at 298.15 K (kcal/mol): -2363.8533858871
Atomization enthalpy at 298.15 K (kcal/mol): -2378.080269935
Atomization free energy at 298.15 K (kcal/mol): -2178.548723169