Molecule SMILES: CCC1=CCCCC1
Rotational constants A, B, C (GHz): 3.8941, 1.33794, 1.10763
Dipole moment mu (Debye): 0.1974
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1174.0766
Zero-point vibrational energy (Hartree): 0.202163
Internal energy at 0 K (Hartree): -313.102633
Internal energy at 298.15 K (Hartree): -313.094246
Enthalpy at 298.15 K (Hartree): -313.093302
Free energy at 298.15 K (Hartree): -313.135514
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -2086.2383842151
Atomization energy at 298.15 K (kcal/mol): -2100.5286466721
Atomization enthalpy at 298.15 K (kcal/mol): -2112.977170214
Atomization free energy at 298.15 K (kcal/mol): -1940.257828