Molecule SMILES: CC1=CCCC=CCC1
Rotational constants A, B, C (GHz): 2.28113, 1.4032, 1.04057
Dipole moment mu (Debye): 0.1703
Isotropic polarizability alpha (Bohr^3): 93.65
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1279.8305
Zero-point vibrational energy (Hartree): 0.207684
Internal energy at 0 K (Hartree): -351.168223
Internal energy at 298.15 K (Hartree): -351.159272
Enthalpy at 298.15 K (Hartree): -351.158328
Free energy at 298.15 K (Hartree): -351.201601
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -2223.5486485771
Atomization energy at 298.15 K (kcal/mol): -2238.3741762111
Atomization enthalpy at 298.15 K (kcal/mol): -2251.415068249
Atomization free energy at 298.15 K (kcal/mol): -2068.75284593