Molecule SMILES: C1CC=CCCC=C1
Rotational constants A, B, C (GHz): 2.58478, 2.25686, 1.41254
Dipole moment mu (Debye): 0.1534
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 950.6919
Zero-point vibrational energy (Hartree): 0.179883
Internal energy at 0 K (Hartree): -311.874747
Internal energy at 298.15 K (Hartree): -311.867294
Enthalpy at 298.15 K (Hartree): -311.86635
Free energy at 298.15 K (Hartree): -311.90628
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1943.580488155
Atomization energy at 298.15 K (kcal/mol): -1956.6797385301
Atomization enthalpy at 298.15 K (kcal/mol): -1967.942270062
Atomization free energy at 298.15 K (kcal/mol): -1810.12501158