Molecule SMILES: CCCC#CC#CC
Rotational constants A, B, C (GHz): 14.83109, 0.52114, 0.5098
Dipole moment mu (Debye): 0.2338
Isotropic polarizability alpha (Bohr^3): 97.08
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 2197.445
Zero-point vibrational energy (Hartree): 0.151412
Internal energy at 0 K (Hartree): -310.640716
Internal energy at 298.15 K (Hartree): -310.630604
Enthalpy at 298.15 K (Hartree): -310.62966
Free energy at 298.15 K (Hartree): -310.678672
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1797.06654929
Atomization energy at 298.15 K (kcal/mol): -1806.7201477461
Atomization enthalpy at 298.15 K (kcal/mol): -1816.796687268
Atomization free energy at 298.15 K (kcal/mol): -1681.0125247941