Molecule SMILES: CC1=CCCCC1
Rotational constants A, B, C (GHz): 4.48153, 2.25226, 1.61041
Dipole moment mu (Debye): 0.222
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 825.6757
Zero-point vibrational energy (Hartree): 0.173548
Internal energy at 0 K (Hartree): -273.815873
Internal energy at 298.15 K (Hartree): -273.808831
Enthalpy at 298.15 K (Hartree): -273.807887
Free energy at 298.15 K (Hartree): -273.846486
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1810.484574237
Atomization energy at 298.15 K (kcal/mol): -1822.952550558
Atomization enthalpy at 298.15 K (kcal/mol): -1833.622713594
Atomization free energy at 298.15 K (kcal/mol): -1685.5789077871