Molecule SMILES: CC#CC#CCCC#C
Rotational constants A, B, C (GHz): 15.76026, 0.40218, 0.39504
Dipole moment mu (Debye): 0.8622
Isotropic polarizability alpha (Bohr^3): 105.11
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 2668.9374
Zero-point vibrational energy (Hartree): 0.132509
Internal energy at 0 K (Hartree): -347.48485
Internal energy at 298.15 K (Hartree): -347.474182
Enthalpy at 298.15 K (Hartree): -347.473237
Free energy at 298.15 K (Hartree): -347.523509
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1795.753800462
Atomization energy at 298.15 K (kcal/mol): -1804.1705786791
Atomization enthalpy at 298.15 K (kcal/mol): -1813.652867178
Atomization free energy at 298.15 K (kcal/mol): -1684.38475816