Molecule SMILES: C1CC2=CCCC2=C1
Rotational constants A, B, C (GHz): 4.41562, 1.89578, 1.37085
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 915.986
Zero-point vibrational energy (Hartree): 0.156719
Internal energy at 0 K (Hartree): -310.702923
Internal energy at 298.15 K (Hartree): -310.696122
Enthalpy at 298.15 K (Hartree): -310.695178
Free energy at 298.15 K (Hartree): -310.734176
Heat capacity at 298.15 K (cal/mol K): 26.461
Atomization energy at 0 K (kcal/mol): -1836.102001653
Atomization energy at 298.15 K (kcal/mol): -1847.8332824081
Atomization enthalpy at 298.15 K (kcal/mol): -1857.90982193
Atomization free energy at 298.15 K (kcal/mol): -1715.84178433