Molecule SMILES: CCCC1=CCCC1
Rotational constants A, B, C (GHz): 5.32924, 0.97491, 0.89143
Dipole moment mu (Debye): 0.224
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1397.1073
Zero-point vibrational energy (Hartree): 0.201198
Internal energy at 0 K (Hartree): -313.098183
Internal energy at 298.15 K (Hartree): -313.089323
Enthalpy at 298.15 K (Hartree): -313.088379
Free energy at 298.15 K (Hartree): -313.132213
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -2083.445969165
Atomization energy at 298.15 K (kcal/mol): -2097.439419865
Atomization enthalpy at 298.15 K (kcal/mol): -2109.887943407
Atomization free energy at 298.15 K (kcal/mol): -1938.186420791