Molecule SMILES: O=C1C2CCCC1C=C2
Rotational constants A, B, C (GHz): 2.19575, 1.83375, 1.78978
Dipole moment mu (Debye): 2.8898
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 940.4189
Zero-point vibrational energy (Hartree): 0.162755
Internal energy at 0 K (Hartree): -385.930699
Internal energy at 298.15 K (Hartree): -385.923667
Enthalpy at 298.15 K (Hartree): -385.922723
Free energy at 298.15 K (Hartree): -385.961801
Heat capacity at 298.15 K (cal/mol K): 29.0
Atomization energy at 0 K (kcal/mol): -1938.5095879261
Atomization energy at 298.15 K (kcal/mol): -1950.984466846
Atomization enthalpy at 298.15 K (kcal/mol): -1961.653374864
Atomization free energy at 298.15 K (kcal/mol): -1808.771474667