Molecule SMILES: CC1CCC=CCC1
Rotational constants A, B, C (GHz): 3.13018, 1.71231, 1.20368
Dipole moment mu (Debye): 0.2447
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1073.6925
Zero-point vibrational energy (Hartree): 0.202344
Internal energy at 0 K (Hartree): -313.091895
Internal energy at 298.15 K (Hartree): -313.083721
Enthalpy at 298.15 K (Hartree): -313.082777
Free energy at 298.15 K (Hartree): -313.124151
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -2079.5001925731
Atomization energy at 298.15 K (kcal/mol): -2093.9241144471
Atomization enthalpy at 298.15 K (kcal/mol): -2106.372637989
Atomization free energy at 298.15 K (kcal/mol): -1933.127443233