Molecule SMILES: CCC#CCCC#C
Rotational constants A, B, C (GHz): 13.49357, 0.57779, 0.56173
Dipole moment mu (Debye): 0.8385
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1955.8434
Zero-point vibrational energy (Hartree): 0.151045
Internal energy at 0 K (Hartree): -310.618097
Internal energy at 298.15 K (Hartree): -310.608179
Enthalpy at 298.15 K (Hartree): -310.607235
Free energy at 298.15 K (Hartree): -310.656505
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1782.872923219
Atomization energy at 298.15 K (kcal/mol): -1792.6482584211
Atomization enthalpy at 298.15 K (kcal/mol): -1802.724797943
Atomization free energy at 298.15 K (kcal/mol): -1667.102532791