Molecule SMILES: CC#CCCCC#C
Rotational constants A, B, C (GHz): 7.68449, 0.61235, 0.5752
Dipole moment mu (Debye): 0.7376
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1893.996
Zero-point vibrational energy (Hartree): 0.150588
Internal energy at 0 K (Hartree): -310.618681
Internal energy at 298.15 K (Hartree): -310.608591
Enthalpy at 298.15 K (Hartree): -310.607647
Free energy at 298.15 K (Hartree): -310.655529
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1783.239388475
Atomization energy at 298.15 K (kcal/mol): -1792.906792129
Atomization enthalpy at 298.15 K (kcal/mol): -1802.983331651
Atomization free energy at 298.15 K (kcal/mol): -1666.490084007