Molecule SMILES: CC1C=CCCCC1O
Rotational constants A, B, C (GHz): 2.18538, 1.4946, 1.08324
Dipole moment mu (Debye): 1.4781
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1225.9606
Zero-point vibrational energy (Hartree): 0.207099
Internal energy at 0 K (Hartree): -388.304374
Internal energy at 298.15 K (Hartree): -388.295078
Enthalpy at 298.15 K (Hartree): -388.294134
Free energy at 298.15 K (Hartree): -388.337948
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -2172.3087736731
Atomization energy at 298.15 K (kcal/mol): -2186.9171831931
Atomization enthalpy at 298.15 K (kcal/mol): -2199.958075231
Atomization free energy at 298.15 K (kcal/mol): -2017.3799391181