Molecule SMILES: CCCCC#CC#C
Rotational constants A, B, C (GHz): 9.7007, 0.57965, 0.55445
Dipole moment mu (Debye): 1.4338
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1968.0764
Zero-point vibrational energy (Hartree): 0.151197
Internal energy at 0 K (Hartree): -310.627892
Internal energy at 298.15 K (Hartree): -310.618257
Enthalpy at 298.15 K (Hartree): -310.617312
Free energy at 298.15 K (Hartree): -310.662894
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1789.019373874
Atomization energy at 298.15 K (kcal/mol): -1798.9722941231
Atomization enthalpy at 298.15 K (kcal/mol): -1809.048206136
Atomization free energy at 298.15 K (kcal/mol): -1671.111687792