Molecule SMILES: CC#CCCC#CC
Rotational constants A, B, C (GHz): 16.54761, 0.54104, 0.53079
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 2087.858
Zero-point vibrational energy (Hartree): 0.15056
Internal energy at 0 K (Hartree): -310.630031
Internal energy at 298.15 K (Hartree): -310.619391
Enthalpy at 298.15 K (Hartree): -310.618446
Free energy at 298.15 K (Hartree): -310.669575
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -1790.361615625
Atomization energy at 298.15 K (kcal/mol): -1799.6838893291
Atomization enthalpy at 298.15 K (kcal/mol): -1809.759801342
Atomization free energy at 298.15 K (kcal/mol): -1675.3040754211