Molecule SMILES: CCC1=CCCC1C
Rotational constants A, B, C (GHz): 2.89282, 1.64691, 1.19383
Dipole moment mu (Debye): 0.2434
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1114.0756
Zero-point vibrational energy (Hartree): 0.20088
Internal energy at 0 K (Hartree): -313.098977
Internal energy at 298.15 K (Hartree): -313.090148
Enthalpy at 298.15 K (Hartree): -313.089203
Free energy at 298.15 K (Hartree): -313.132245
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -2083.944211311
Atomization energy at 298.15 K (kcal/mol): -2097.9571147901
Atomization enthalpy at 298.15 K (kcal/mol): -2110.405010823
Atomization free energy at 298.15 K (kcal/mol): -1938.2065010791